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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
6EJ2	1.46 Å	EC: 3.4.23.46	BACE1 COMPOUND 28	HOMO SAPIENS	BACE1 PROTEASE ALZHEIMER PEPTIDE BINDING PROTEIN
Ref.:	TOWARD BETA-SECRETASE-1 INHIBITORS WITH IMPROVED IS SELECTIVITY. J. MED. CHEM. V. 61 3491 2018

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
B7E	A:901;	Valid;	none;	Ki = 16 nM		378.467	C22 H26 N4 O2	C[C@H...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
6EJ2	1.46 Å	EC: 3.4.23.46	BACE1 COMPOUND 28	HOMO SAPIENS	BACE1 PROTEASE ALZHEIMER PEPTIDE BINDING PROTEIN
Ref.:	TOWARD BETA-SECRETASE-1 INHIBITORS WITH IMPROVED IS SELECTIVITY. J. MED. CHEM. V. 61 3491 2018

Members (2)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	6EJ3	Ki = 1179 nM	B7T	C23 H27 N3 O2	Cc1cc(cnc1....
2	6EJ2	Ki = 16 nM	B7E	C22 H26 N4 O2	C[C@H]1C[C....

70% Homology Family (331)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	2HM1	ic50 = 2 nM	LIQ	C33 H42 F2 N4 O5 S	CCCCCS(=O)....
2	2B8L	ic50 = 15 nM	5HA	C31 H38 N4 O5 S	C[C@H](c1c....
3	6PZ4	ic50 = 0.4 nM	P6J	C22 H21 F2 N5 O3 S	C[C@]1([C@....
4	4LXK	ic50 = 0.004 uM	1YT	C27 H36 F4 N2 O4 S	CC(C)(C)c1....
5	4JPE	ic50 = 48 nM	1M7	C19 H21 N5 O	CC1(Cc2ccc....
6	6BFW	ic50 = 0.22 uM	DK7	C22 H32 F2 N2 O4	CC(=O)N[C@....
7	4RCE	ic50 = 2 nM	3LN	C24 H24 N4 O3	CC(C)(C)CO....
8	5YGX	ic50 = 8.74 nM	0B5	C19 H18 F5 N5 O3	C[C@]1([C@....
9	3L5E	ic50 = 27 nM	BDW	C32 H49 N5 O2	[H]/N=C1/N....
10	4BFD	ic50 = 0.096 uM	8T3	C19 H18 Cl F N4 O	C[C@]1(C[C....
11	4D89	ic50 = 0.002 uM	BXD	C28 H38 F4 N2 O5 S	CCOC[C@H](....
12	2IQG	ic50 = 5 nM	F2I	C32 H38 F2 I N3 O3	CCCN(CCC)C....
13	3HW1	ic50 = 0.87 mM	EV2	C12 H14 N4	c1ccc2c(c1....
14	4JOO	ic50 = 36830 nM	1M4	C14 H16 Br N3 O2	CC1(C[C@@]....
15	5QCZ	-	E5V	C28 H39 N3 O6	COCc1cc2cc....
16	2ZHR	-	GLU VAL ASN 1OL ALA GLU PHE	n/a	n/a
17	2WF1	ic50 = 0.002 uM	ZY1	C32 H38 N4 O5 S	CCc1cn2c3c....
18	3NSH	ic50 = 470 nM	957	C24 H32 F2 N2 O2 S	CC(=O)N[C@....
19	5QD5	-	E6P	C28 H41 Cl N4 O3	C[C@@H]1CC....
20	5HU1	Ki = 2.2 nM	66F	C17 H17 F2 N5 O3 S	C[C@]1(CS(....
21	4HZT	ic50 = 0.75 uM	0ZA	C21 H21 Cl N4 O2	CC1(Cc2cc(....
22	5QCP	-	E4G	C34 H42 N2 O6	CC(C)c1ccc....
23	6JSE	ic50 = 1.7 nM	C6R	C23 H21 F2 N5 O2 S	C[C@]1([C@....
24	4B78	ic50 = 3.2 uM	KGG	C23 H23 N3 O2	COc1ccc(cc....
25	5HDU	Ki = 1 nM	60W	C23 H20 F N7 O2 S	[H]/N=C/1N....
26	2P83	ic50 = 11 nM	MR0	C33 H40 F2 N4 O5	CCCN(CCC)C....
27	6UVV	ic50 = 6.64 uM	QJV	C14 H23 N3 O2 S	CCCCNC(=O)....
28	4B1C	ic50 = 0.079 uM	1B1	C21 H20 N4	CC#Cc1cc(c....
29	2OAH	ic50 = 11 nM	QIN	C24 H37 N5 O3 S2	CCCC[C@@H]....
30	5QCS	-	AXF	C24 H42 N4 O4 S2	CCCCNC(=O)....
31	2B8V	ic50 = 98 nM	3BN	C29 H33 N3 O5 S	CN(c1cc(cc....
32	5I3X	Kd = 8 nM	68J	C37 H39 F N4 O2	CC(C)(C)CC....
33	3FKT	ic50 = 2.8 uM	SII	C28 H34 F N5 O2	CC(=O)Nc1c....
34	3L5D	ic50 ~ 78000 nM	BDV	C21 H33 N5 O2	[H]/N=C1/N....
35	2ZE1	ic50 = 0.6 uM	411	C26 H22 Br N5 O2	[H]/N=C(N)....
36	3K5G	ic50 = 0.0025 uM	BJC	C35 H51 N3 O3	CC(C)c1ccc....
37	4DH6	ic50 = 16.8 nM	0KN	C31 H43 N3 O6	C[C@H](C(=....
38	3KMX	Kd = 15 uM	G00	C12 H17 Cl N2 O S	[H]/N=C(/N....
39	2QK5	ic50 = 8 nM	CS5	C33 H41 F2 N3 O4	CCCN(CCC)C....
40	3UFL	ic50 = 0.15 uM	508	C31 H34 N2 O	c1ccc(cc1)....
41	4I12	ic50 = 40 uM	1BC	C27 H29 Cl N6 O S	CCCc1c(c(c....
42	6UVY	ic50 = 0.99 uM	QJP	C15 H23 N3 O2 S	C[C@@H]1C[....
43	1YM2	-	ACE LEU MET 24O VAL LYT	n/a	n/a
44	4J1C	ic50 = 0.049 uM	1HO	C18 H13 F4 N5 O2	c1cc(c(cc1....
45	4N00	ic50 = 9.5 nM	2EX	C20 H19 F N4 O3	CN1C(=O)[C....
46	4I0D	ic50 = 0.61 uM	1B7	C21 H25 Cl N2 O2 S	CCCc1cscc1....
47	5QCX	-	E5D	C31 H45 N3 O3	CCN1CCCCC[....
48	4DJX	Ki = 59 nM	0KQ	C18 H17 Cl N4 O	[H]/N=C/1N....
49	4H1E	Ki = 3 nM	10J	C25 H21 N5 O2 S	[H]/N=C/1N....
50	2VNN	ic50 = 2 nM	CM7	C32 H35 F3 N4 O4 S	CCc1cn2c3c....
51	4RRN	ic50 = 48 nM	3UW	C20 H19 F N4 O3	CN1C(=O)[C....
52	4PZX	ic50 = 1 uM	2X5	C19 H18 Cl N3 O3	c1cc2c(cc1....
53	4RRS	ic50 = 210 nM	3UY	C20 H20 F N3 O3	C[C@@]12CC....
54	6WNY	ic50 = 0.0015 uM	U64	C25 H23 F2 N5 O2 S	C[C@]1([C@....
55	2WEZ	ic50 = 0.023 uM	ZYE	C33 H38 N4 O4	CCn1ccc2c1....
56	4ZSR	ic50 = 36.1 uM	4RY	C17 H20 Cl N3 O2 S	c1cc(cc(c1....
57	2OHU	ic50 = 4.2 uM	IP7	C26 H23 N5 O	c1ccnc(c1)....
58	4JP9	ic50 = 24 nM	1M5	C20 H20 Cl N3 O2	CC1(C[C@@]....
59	3I25	Ki = 3.1 nM	MV7	C45 H55 F2 N5 O10 S	C[C@H](c1c....
60	4WTU	ic50 = 0.3 nM	3UT	C24 H18 F2 N4 O3	c1cc(c(nc1....
61	4XXS	ic50 = 52 nM	SI5	C17 H18 F2 N4 O S	Cn1cc(cn1)....
62	3LPJ	ic50 = 120 nM	Z75	C35 H44 F2 N4 O3	CCCN(CCC)C....
63	2F3E	ic50 = 156 nM	AXQ	C31 H55 N5 O7 S2	CCCCNC(=O)....
64	2VJ9	ic50 = 180 nM	VG7	C29 H40 N4 O3	CCNc1cc(cc....
65	4DPF	ic50 = 400 nM	0LG	C35 H44 N4 O6 S	CC(C)c1ccc....
66	6UWV	ic50 = 0.01 uM	QK7	C21 H31 N5 O S	C[C@@H]1C[....
67	4DJY	Ki = 5.4 nM	0KR	C21 H20 N4 O	[H]/N=C/1N....
68	2OHR	ic50 = 100 uM	8IP	C17 H16 N4	c1cc(cc(c1....
69	6BFE	ic50 = 1.4 uM	DJV	C22 H32 F2 N2 O3	CC(=O)N[C@....
70	4D88	ic50 = 0.049 uM	BXQ	C26 H34 F4 N2 O4 S	CC(C)(C)c1....
71	6NV9	Ki = 7 nM	L3M	C34 H52 N4 O5 S	CCC[C@@H](....
72	5KR8	ic50 = 150 nM	6WE	C16 H17 F2 N3 O S	Cc1c(c(on1....
73	5HE7	Ki = 5 nM	60X	C19 H19 F3 N6 O2	[H]/N=C/1N....
74	2WF2	ic50 = 0.026 uM	ZY2	C32 H41 N5 O5 S	CCN1CCN2CC....
75	2VKM	Ki = 1.8 nM	BSD	C36 H42 N4 O6 S	C[C@H](c1c....
76	4EWO	ic50 = 44 nM	996	C26 H40 N4 O2	CC(=O)N[C@....
77	4WY6	ic50 = 1.07 uM	3VP	C14 H15 F3 N2 O S	c1cc(c(cc1....
78	4J0V	ic50 = 0.028 uM	1H7	C18 H15 F2 N5 O2	C[C@]1([C@....
79	3L3A	ic50 = 0.42 uM	625	C26 H23 Cl N4 O	c1ccc(c(c1....
80	6JT3	ic50 = 5 nM	C83	C18 H18 F3 N5 O2 S	C[C@@H]1[C....
81	3IXJ	ic50 = 0.32 nM	586	C43 H51 F2 N5 O9 S	CC(C)[C@@H....
82	5HDV	Ki = 15 nM	60V	C18 H18 F N7 O2 S	[H]/N=C/1N....
83	3L38	ic50 = 0.1 uM	879	C26 H20 Cl N5 O	c1ccc(c(c1....
84	5T1U	ic50 = 0.069 uM	P6U	C16 H18 F5 N3 S	C[C@]1(CCS....
85	4YBI	ic50 = 239 nM	4B2	C15 H14 F2 N4 S	C[C@]1(CCS....
86	2VIY	ic50 = 1.8 uM	VG3	C31 H45 N3 O5 S	CCCCCS(=O)....
87	3L5C	ic50 = 7000 nM	BDQ	C24 H28 N6 O2	[H]/N=C1/N....
88	4ZPG	ic50 = 0.055 uM	4QF	C27 H33 F N4 O	C[C@H]1C[C....
89	2FDP	Ki = 0.026 uM	FRP	C33 H41 F N4 O3	CCCN(CCC)C....
90	1YM4	ic50 = 0.039 uM	GLU VAL ASN 24M ALA	n/a	n/a
91	4FRK	ic50 = 0.008 uM	DWD	C23 H22 N4 O3	CC(C)COc1c....
92	4KE0	ic50 = 0.017 uM	1R8	C31 H42 N2 O3	CCc1ccc2c(....
93	6NW3	Ki = 21 nM	L4J	C34 H52 N4 O4 S	CCCC[C@@H]....
94	2G94	Ki = 0.3 nM	ZPQ	C30 H54 N6 O8 S	Cc1cc(n(n1....
95	4I0E	-	1B8	C21 H20 Br Cl N4 O2 S	CC1(Cc2cc(....
96	4AZY	ic50 = 125 nM	7F3	C24 H14 F5 N5	c1cc2c(c(c....
97	5HDX	Ki = 48 nM	60U	C19 H20 F N7 O2 S	[H]/N=C/1N....
98	4B77	ic50 = 7.9 uM	54M	C21 H20 N4 O	COc1ccc(cc....
99	5HDZ	Ki = 45 nM	954	C18 H18 F N7 O S2	[H]/N=C/1N....
100	3VV8	ic50 = 17.1 uM	B02	C21 H21 N3 O	Cc1cccc(c1....
101	3DUY	ic50 = 1.4 uM	AFJ	C25 H49 N3 O4 S	CCCCNC(=O)....
102	4J0T	ic50 = 184 uM	6T9	C19 H19 F3 N4 O3	CCOc1ccc(n....
103	4ZPE	ic50 = 0.45 uM	4QA	C29 H37 F N4 O2	CC(C)Oc1cc....
104	4J0Z	ic50 = 0.077 uM	1H5	C18 H14 F3 N5 O2	c1cc(c(cc1....
105	5EZZ	ic50 = 145 nM	5T6	C22 H18 Cl F2 N3 O2	Cc1cc(ccc1....
106	2VA6	ic50 = 0.67 uM	H24	C19 H21 N3 O2	C[C@]1(CC(....
107	5QCU	-	E51	C26 H42 N2 O5 S	CCCCNC(=O)....
108	6EQM	ic50 = 11 nM	BUH	C19 H15 Cl F7 N5 O2	C[C@]1(CO[....
109	4IVT	ic50 = 1.01 uM	VTI	C20 H19 Cl2 N5 O2	[H]/N=C(NC....
110	3LPI	Ki = 3 nM	Z74	C34 H42 F2 N4 O5 S	CCCN(CCC)C....
111	4J1F	ic50 = 0.012 uM	1HL	C19 H15 F4 N5 O2	C[C@]1(C[C....
112	4ZSQ	ic50 = 2.25 uM	4RX	C17 H20 Cl N3 O2 S	c1cc(cc(c1....
113	2OHT	ic50 = 9.1 uM	IP6	C20 H18 N4	c1cc(cc(c1....
114	3CIC	ic50 = 3 nM	316	C35 H42 F2 N4 O4	CCCN(CCC)C....
115	5F01	ic50 = 420 nM	5T7	C18 H17 Cl F2 N4 O2	C[C@]1(C(C....
116	5V0N	Ki = 67.1 nM	8W4	C36 H43 N5 O5 S	CCc1cn2c3c....
117	3MSK	ic50 = 26 uM	EV4	C18 H25 Cl N4 O	CN(C1CCCCC....
118	3IVI	ic50 = 12 nM	2LI	C29 H36 F2 N4 O2	CC(=O)N[C@....
119	4B72	ic50 = 0.63 uM	2FB	C23 H19 N5 O S	Cc1nc2c(s1....
120	2PH6	ic50 = 27 nM	712	C28 H32 F N3 O5 S	C[C@H](c1c....
121	4I0F	ic50 = 0.45 uM	1BF	C21 H21 Cl N4 O2 S	CC1(Cc2cc(....
122	5HTZ	Ki = 2.4 nM	66J	C17 H17 Cl N4 O2 S2	[H]/N=C/1N....
123	4DV9	ic50 = 189 nM	2OP VAL GNC PSA LEU ALA ZAE PLJ	n/a	n/a
124	3L5F	ic50 = 605 nM	BDX	C19 H33 N3 O	[H]/N=C/1N....
125	4ZPF	ic50 = 0.18 uM	4QD	C29 H38 F N5 O2	C[C@@H](CN....
126	5QCV	-	E5A	C30 H43 N3 O4	C[C@H]1C(=....
127	3UDJ	ic50 = 242 uM	092	C13 H14 N2 O3	COC(=O)[C@....
128	2OF0	-	CMZ	C15 H23 N O3	Cc1ccc(c(c....
129	4LXA	ic50 = 0.002 uM	1YS	C26 H31 F7 N2 O3 S	CC(C)(C)c1....
130	3UDR	ic50 = 11 uM	09F	C19 H21 N3 O3	c1ccc2c(c1....
131	3TPP	ic50 = 15 nM	5HA	C31 H38 N4 O5 S	C[C@H](c1c....
132	6BFX	ic50 = 0.079 uM	DKJ	C21 H32 F2 N2 O4	C[C@H]1[C@....
133	5QDD	-	E7A	C23 H36 N2 O5	C[C@@H]1CC....
134	6JSF	ic50 = 3.3 nM	C7X	C23 H21 F2 N5 O2 S	C[C@]1([C@....
135	3S7M	ic50 = 0.06 uM	532	C19 H16 N4 O S	CN1C(=O)[C....
136	5KQF	ic50 = 0.31 uM	6WD	C15 H14 F2 N4 S	C[C@]1(C[C....
137	5QD4	-	AXQ	C31 H55 N5 O7 S2	CCCCNC(=O)....
138	2VJ7	ic50 = 40 nM	VG6	C31 H35 F3 N4 O3	CCNc1cc(cc....
139	3ZOV	-	WZV	C20 H20 F3 N5 O3	C[C@]1(CC(....
140	4J0Y	ic50 = 0.435 uM	1H6	C18 H15 F2 N5 O2	C[C@]1([C@....
141	6DMI	-	5T5	C19 H16 Cl F2 N3 O3	c1cc(ccc1[....
142	4J1E	ic50 = 0.019 uM	1HM	C19 H14 F5 N5 O2	c1cc(c(cc1....
143	4D8C	ic50 = 0.002 uM	BXD	C28 H38 F4 N2 O5 S	CCOC[C@H](....
144	5I3V	Kd = 16 nM	68M	C25 H32 N4 O	Cc1cccnc1c....
145	2NTR	-	L00	C26 H35 Cl N6 O4 S	C[C@H]1C[C....
146	3VV7	ic50 = 4.6 uM	0B1	C21 H21 N3 O2	CN1C(=O)C=....
147	3DV5	ic50 = 0.027 uM	BAV	C29 H49 N3 O3	C[C@@H]1CC....
148	3L59	Kd = 200 uM	BDJ	C12 H14 Cl N3 O	[H]/N=C1/N....
149	2VIJ	-	C44	C33 H42 N4 O4 S	CCNc1cc(cc....
150	3UDM	ic50 = 33 uM	09A	C19 H18 N2 O3	c1ccc(cc1)....
151	4DPI	ic50 = 78 nM	0N1	C34 H41 N3 O4	Cc1cc2cc(c....
152	4ACX	ic50 = 77.6 nM	S8Z	C23 H20 F4 N4 O2	COCC#Cc1cc....
153	5QCQ	-	AFJ	C25 H49 N3 O4 S	CCCCNC(=O)....
154	4KE1	ic50 = 0.0025 uM	1R6	C34 H41 N3 O4	CCc1ccc2c(....
155	6UWP	ic50 = 0.028 uM	QKA	C19 H26 N6 O S	C[C@@H]1C[....
156	5QD3	-	E6M	C32 H49 N3 O3	C[C@@H]1CC....
157	3HVG	ic50 ~ 2 mM	EV0	C7 H11 N3 O	CCCC1=CC(=....
158	2WF3	ic50 = 0.019 uM	ZY3	C31 H40 N4 O5 S	CCNc1cc(cc....
159	3VF3	ic50 = 1.37 uM	0GS	C21 H24 Br F3 N2 O3 S	CC(c1cccc(....
160	4FRJ	ic50 = 0.28 uM	DWB	C22 H16 Cl F N2 O3	COc1ccc2c(....
161	2VNM	ic50 = 3 nM	CM8	C31 H37 F3 N4 O4 S	CCNc1cc(cc....
162	2Q11	Ki = 900 nM	XX4	C25 H30 N4 O2	CN(C1CCCCC....
163	6JSG	ic50 = 4.6 nM	C6U	C17 H16 Cl F N4 O S	C[C@]1(CCS....
164	6NV7	Ki = 5 nM	L3J	C32 H46 N4 O5 S	CCCN(c1cc2....
165	5QCR	-	E4J	C28 H42 N4 O4	CCCCNc1cc(....
166	3QBH	ic50 = 0.15 uM	QBH	C29 H40 N2 O6 S	CCCN1[C@H]....
167	5QD1	-	E61	C31 H47 N3 O4	C[C@@H]1CC....
168	4R92	Ki = 39 nM	3KU	C25 H37 N5 O2	[H]/N=C/1N....
169	3IVH	ic50 = 47 nM	1LI	C28 H38 F2 N2 O2	CC(=O)N[C@....
170	5HU0	Ki = 595 nM	66H	C21 H18 N4 O3	[H]/N=C/1N....
171	3MSJ	ic50 = 770 uM	EV3	C10 H12 Cl N3 O	c1cc2c(cc1....
172	3DV1	ic50 = 0.59 uM	AR9	C24 H45 N3 O4	CCCCNC(=O)....
173	5HE4	Ki = 20 nM	60T	C19 H19 F3 N6 O2	[H]/N=C/1N....
174	4H3J	Ki = 90 nM	10W	C24 H20 F N5 O S	[H]/N=C/1N....
175	4WY1	ic50 = 5.1 uM	3VO	C13 H14 F2 N2 O S	c1cc(c(cc1....
176	3OOZ	ic50 = 0.014 uM	ZOO	C22 H19 F4 N3 O2	CN1C(=O)[C....
177	2PH8	ic50 = 1800 nM	35A	C24 H33 N3 O4 S	C[C@@H]1CC....
178	3IND	ic50 = 1.53 uM	593	C20 H25 N3 O	CN1C(=O)[C....
179	5QDB	-	BAV	C29 H49 N3 O3	C[C@@H]1CC....
180	1TQF	ic50 = 1.4 uM	32P	C29 H34 F N3 O6 S	C[C@H](c1c....
181	2OHN	-	4FP	C12 H16 F N	c1cc(ccc1C....
182	4R95	Ki = 22 nM	3KW	C28 H39 N5 O	[H]/N=C/1N....
183	2QMG	Ki = 0.7 nM	SC6	C34 H39 F2 N3 O5	Cc1cc(cc(c....
184	2WJO	-	QUD	C29 H37 N4 O2	c1ccc(cc1)....
185	2XFK	ic50 = 3 nM	AA9	C35 H47 N5 O5 S	CCNc1cc(cc....
186	5QCW	-	AR9	C24 H45 N3 O4	CCCCNC(=O)....
187	4FM8	ic50 = 2.4 uM	0UQ	C24 H32 F N3 O3 S	C[C@H]1C[C....
188	4FRI	ic50 = 2.85 uM	DWA	C21 H18 F N3 O2	COc1ccc(cc....
189	2QP8	ic50 = 8 nM	SC7	C31 H43 F2 N3 O4	CCCN(CCC)C....
190	6UVP	-	QJM	C15 H17 F N4 O2 S	c1cc(ncc1F....
191	4BEK	ic50 = 41.2 uM	XK0	C12 H16 N2 O S	C[C@]1(CCS....
192	4J1H	ic50 = 0.776 uM	1HJ	C19 H15 F4 N5 O2	C[C@]1(C[C....
193	4HA5	Ki = 56 nM	13W	C17 H16 N4 O S	[H]/N=C/1N....
194	5I3W	Kd = 0.6 nM	68L	C25 H20 Cl N5 O4	c1cc2c(cc1....
195	6BFD	ic50 = 0.005 uM	DJS	C24 H34 N4 O4 S	CC[C@H](C)....
196	2WF4	ic50 = 13 nM	ZY4	C29 H38 N4 O6 S	CCn1cc2c3c....
197	3IN4	ic50 = 0.04 uM	BX2	C23 H24 N6 O	CCc1cc(cc(....
198	2OHS	ic50 = 40 uM	9IP	C18 H18 N4 O	COc1cc(cnc....
199	3UDH	Kd = 1.4 mM	091	C11 H12 N2 O	c1ccc2c(c1....
200	3UDP	ic50 = 6 uM	09D	C21 H19 Br N2 O3 S	c1ccc2c(c1....
201	3RSV	ic50 = 0.0007 uM	3RS	C27 H33 N3 O2	Cc1ccccc1c....
202	4H3F	Ki = 1 nM	10O	C24 H22 N6 O2 S	[H]/N=C/1N....
203	3LPK	Ki = 0.8 nM	Z76	C35 H42 F2 N4 O6 S	Cc1cccc(c1....
204	3CKP	Ki = 0.449 uM	012	C31 H39 N5 O4	CN(C)c1ccc....
205	4J1K	ic50 = 0.013 uM	1HG	C19 H14 F5 N5 O2	C[C@]1([C@....
206	3PI5	ic50 = 0.95 uM	3P5	C22 H26 Br N O4 S	c1cc(cc(c1....
207	3INH	ic50 = 0.02 uM	569	C21 H15 F4 N5 O2	CN1C(=O)[C....
208	2HIZ	ic50 = 112 nM	LIJ	C36 H49 N3 O7 S	CCCC(CCC)S....
209	2P4J	Ki = 1.1 nM	23I	C36 H55 N5 O7 S	CC(C)C[C@@....
210	4R91	Ki = 430 nM	3KT	C24 H42 N4 O	[H]/N=C/1N....
211	4ACU	ic50 = 40.7 nM	QN7	C24 H20 F3 N5 O	COc1cccc(c....
212	2IRZ	ic50 = 12 nM	I02	C28 H30 F N5 O4 S	C[C@H](c1c....
213	5ENM	ic50 = 70 nM	5QU	C19 H19 F2 N5 O S	Cc1c(c(on1....
214	4H3I	Ki = 3 nM	10V	C24 H22 N6 O2 S	[H]/N=C/1N....
215	2QZK	ic50 = 27 nM	I21	C34 H27 N3 O3	C[C@]1(Cc2....
216	5EZX	ic50 = 87 nM	5T5	C19 H16 Cl F2 N3 O3	c1cc(ccc1[....
217	4J0P	ic50 = 0.051 uM	1H8	C18 H16 F N5 O2	C[C@]1(CCO....
218	3UDY	ic50 = 2 uM	09G	C20 H16 Br N3 O3	c1ccc2c(c1....
219	2VIZ	ic50 = 605 nM	VG4	C33 H44 N4 O5	CCCOc1cc(c....
220	4RCF	ic50 = 4 nM	3LO	C25 H19 F2 N3 O3	c1cc(c(nc1....
221	4EXG	ic50 = 8.5 nM	916	C26 H38 N2 O3 S	CC(=O)N[C@....
222	6C2I	ic50 = 0.081 uM	EJ7	C18 H18 F N5 O3	C[C@]1([C@....
223	2XFJ	ic50 = 13 nM	VG5	C32 H45 N5 O4	CCNc1cc(cc....
224	4GID	Ki = 0.017 nM	0GH	C35 H47 N5 O6 S	C[C@H](c1c....
225	5QDC	-	E77	C24 H30 N2 O6	CN(C)C(=O)....
226	6OD6	ic50 = 0.00000001 M	M7D	C21 H17 F N6 O	C[C@]1(Cn2....
227	5QCT	-	E4Y	C30 H49 N3 O5	CCCCNC(=O)....
228	2VA7	ic50 = 0.2 uM	C27	C21 H25 N3 O2	C[C@]1(CC(....
229	3BRA	Kd = 2000 uM	AEF	C8 H11 N O	c1cc(ccc1C....
230	3KN0	Kd ~ 100 uM	3TO	C20 H23 N3 O	C[N@@](Cc1....
231	5IE1	Kd = 140 nM	6BS	C25 H31 N3 O	Cc1ccccc1c....
232	3MSL	ic50 = 7 uM	EV5	C19 H27 Cl N4 O	CC[C@@H](C....
233	2OHQ	ic50 = 25 uM	7IP	C20 H20 N2 O	COc1cccc(c....
234	4I11	ic50 = 27.2 uM	1CH	C20 H22 N2 O2	CC1(Cc2ccc....
235	5I3Y	Kd = 0.4 nM	68K	C38 H40 F N5 O2	CC(C)(C)CC....
236	3ZMG	ic50 = 0.023 uM	6Z0	C18 H14 F3 N5 O2	[H]/N=C1/N....
237	4I0Z	ic50 = 0.47 uM	1BB	C24 H22 Cl N5 O	CC1(Cc2cc(....
238	5F00	ic50 = 250 nM	5T8	C20 H19 Cl N4 O	C[C@]1(COC....
239	4B05	Ki = 26.1 nM	32D	C24 H16 F3 N5	c1cc(cc(c1....
240	4DI2	ic50 = 5.5 nM	0K9	C33 H44 N4 O4 S	C[C@H](C(=....
241	3OHF	ic50 = 94 nM	3HF	C36 H46 N4 O4	CCCCN(CCCC....
242	2ZDZ	ic50 = 0.7 uM	310	C27 H23 Cl N4 O3	[H]/N=C(N)....
243	4I0G	-	1B9	C18 H18 Br Cl N2 O2 S	CC1(Cc2cc(....
244	3LNK	ic50 = 1150 nM	74A	C35 H42 F2 N4 O4	CCCN(CCC)C....
245	4J17	ic50 = 0.054 uM	1HQ	C18 H14 F3 N5 O2	c1cc(c(cc1....
246	3IXK	ic50 = 6.6 nM	929	C44 H53 F2 N5 O8 S	CC(C)[C@@H....
247	5QCY	-	E5P	C40 H50 N4 O4	C[C@@H]1CC....
248	4K8S	ic50 = 0.036 uM	1QT	C32 H44 N2 O3	CCc1ccc2c(....
249	3BUH	Kd = 220 uM	AED	C14 H21 N O	c1cc(c(cc1....
250	4FGX	ic50 = 73 nM	2OP VAL GNC PSA LEU ALA ZAE	n/a	n/a
251	5QD7	-	0BI	C35 H45 N3 O4	CC(C)c1ccc....
252	4I1C	ic50 = 0.4 uM	1BE	C24 H27 Cl N4 O2 S	CCCc1c(c(c....
253	3EXO	ic50 = 24 uM	5MS	C18 H18 N4 O2 S	Cc1ccc(cc1....
254	3S7L	ic50 = 0.08 uM	591	C19 H19 N7 O	CCn1cc(cn1....
255	2VJ6	ic50 = 13 nM	VG5	C32 H45 N5 O4	CCNc1cc(cc....
256	3L58	ic50 = 8 nM	CS5	C33 H41 F2 N3 O4	CCCN(CCC)C....
257	4JPC	ic50 = 94 nM	1M6	C21 H20 N4 O2	CC1(C[C@@]....
258	3RU1	Kd = 14.2 uM	3RU	C19 H25 N3 O	c1ccc2c(c1....
259	3K5F	ic50 = 3.7 uM	AYH	C29 H47 N3 O4	CCCCNC(=O)....
260	3RSX	Kd = 38.8 uM	RSV	C13 H10 N2 S	c1cc(nc2c1....
261	4B00	ic50 = 2.44 nM	I6X	C30 H25 F N4 O	CCN1C=C(C=....
262	3VV6	ic50 = 157 uM	B00	C14 H15 N3 O	CN1C(=O)C=....
263	4DJU	Ki = 3.6 uM	0KK	C16 H15 N3 O	[H]/N=C/1N....
264	2OHK	-	1SQ	C9 H8 N2	c1ccc2c(c1....
265	3UDN	ic50 = 7 uM	09B	C20 H17 N3 O3	c1ccc2c(c1....
266	4J1I	ic50 = 0.04 uM	1HH	C19 H14 F5 N5 O2	C[C@]1([C@....
267	2QMF	ic50 = 3 nM	CS9	C34 H41 F2 N3 O4	CCCN(CCC)C....
268	5HD0	Ki = 4 nM	60Y	C22 H18 F N7 O S	[H]/N=C/1N....
269	4I10	ic50 = 0.17 uM	1BS	C26 H24 Cl N5 O	CC1(Cc2cc(....
270	3IGB	ic50 = 38 uM	454	C18 H18 N4	c1ccc(cc1)....
271	6FGY	ic50 = 70 nM	D9W	C17 H17 Br N4 O2	C[C@]1(COC....
272	1M4H	-	GLU LEU ASP 1OL VAL GLU PHE	n/a	n/a
273	5QDA	-	E74	C31 H40 N4 O3	CC(C)c1ccc....
274	2F3F	ic50 = 190 nM	AXF	C24 H42 N4 O4 S2	CCCCNC(=O)....
275	3INF	ic50 = 0.04 uM	X45	C23 H22 N4 O2	Cc1cc(ccc1....
276	5QD2	-	E6J	C33 H42 N2 O5	CC(C)c1ccc....
277	4R93	Ki = 16 nM	779	C26 H39 N5 O2	[H]/N=C/1N....
278	4R5N	ic50 = 76 nM	3J9	C20 H20 F N3 O3	C[C@]12CCC....
279	4H3G	Ki = 6 nM	10Q	C24 H19 N7 O S	[H]/N=C/1N....
280	2QU3	ic50 = 0.59 uM	462	C22 H22 Cl N3 O2 S	[H]/N=C(N)....
281	4B1E	-	6T6	C21 H20 N4	C[C@]1(NC(....
282	4DVF	ic50 = 128 nM	QSC USC PSA LEU ALA ZAE PLJ	n/a	n/a
283	5YGY	ic50 = 59 nM	0B6	C19 H15 F2 N5 O2	C[C@]1(C=C....
284	4LXM	ic50 = 0.088 uM	1YU	C26 H31 F7 N2 O3 S	CC(C)(C)c1....
285	2OHP	ic50 = 94 uM	6IP	C15 H15 N3	c1cc(nc(c1....
286	2XFI	ic50 = 15 nM	XFI	C33 H42 N4 O5 S	C[C@@H](C(....
287	2IS0	ic50 = 200 nM	I03	C28 H32 F N3 O6 S	C[C@H](c1c....
288	3K5C	ic50 = 17 nM	0BI	C35 H45 N3 O4	CC(C)c1ccc....
289	5HE5	Ki = 336 nM	60S	C18 H19 F N8 O S	[H]/N=C/1N....
290	3LHG	ic50 = 0.02 uM	Z81	C21 H16 F2 N4 O	CN1C(=O)[C....
291	3L5B	Kd = 123 uM	BDO	C15 H20 Cl N3 O	[H]/N=C1/N....
292	4B70	ic50 = 6.3 uM	WM9	C17 H17 Cl N2 O	C[C@@]1(N=....
293	6JT4	ic50 = 9.1 nM	C86	C18 H16 F5 N5 O2 S	C[C@]1(C[C....
294	3VEU	ic50 = 55 nM	0GO	C33 H48 N4 O3	CCCN1CCC[C....
295	4DJV	Ki = 0.19 uM	0KM	C23 H21 N3 O2	[H]/N=C/1N....
296	4R8Y	Ki = 0.64 uM	3KO	C24 H40 N4 O2	[H]/N=C/1N....
297	3INE	ic50 = 0.17 uM	X17	C22 H29 N3 O2	Cc1cc(ccc1....
298	2Q15	Ki = 11 nM	3MR	C31 H42 N4 O2	CN(C1CCCCC....
299	2VIE	ic50 = 33 nM	VG0	C32 H48 N4 O3	CCNc1cc(cc....
300	4FM7	ic50 = 0.1 uM	0UP	C24 H32 F N3 O4 S	C[C@H]1C[C....
301	1FKN	-	GLU VAL ASN 1OL ALA GLU PHE	n/a	n/a
302	4D83	ic50 = 0.055 uM	0GT	C27 H34 F2 N2 O3 S	CC(C)(C)c1....
303	4ZSP	ic50 = 1.83 uM	4RZ	C15 H18 Cl N3 O S	c1cc(cc(c1....
304	4B1D	ic50 = 0.012 uM	6TG	C23 H23 N5 O	Cc1cc(cc(c....
305	3VG1	ic50 = 0.055 uM	0GT	C27 H34 F2 N2 O3 S	CC(C)(C)c1....
306	2P8H	ic50 = 71 nM	MY9	C33 H40 F N5 O6 S	C[C@H](c1c....
307	3BUG	Kd = 660 uM	AEH	C10 H15 N O	CCc1cc(ccc....
308	2QMD	ic50 = 5 nM	CS7	C35 H43 F2 N3 O4	CCCN(CCC)C....
309	2WF0	ic50 = 0.21 uM	ZY0	C34 H35 F3 N4 O3	CCc1ccnc2c....
310	3IN3	ic50 = 0.06 uM	472	C20 H17 N5 O	CN1C(=O)[C....
311	3CIB	ic50 = 14 nM	314	C36 H45 F2 N3 O3	CCCN(CCC)C....
312	3OHH	ic50 = 18 nM	3HH	C34 H37 F2 N5 O4	CCCCN(C)C(....
313	3WB5	Kd = 26.8 uM	0B4	C15 H19 N3 O	C[C@]1(CC(....
314	4RRO	ic50 = 26 nM	3UX	C21 H21 F N4 O3	C[C@@]12CC....
315	3CID	ic50 = 5 nM	318	C34 H40 F2 N4 O4	CCCN(CCC)C....
316	3KMY	Kd = 32 uM	D8Y	C13 H13 Cl N2	c1cc(cc(c1....
317	5QD8	-	E6V	C33 H55 N3 O4	C[C@@H]1CC....
318	4DJW	Ki = 0.53 uM	0KP	C21 H18 N4 O	[H]/N=C/1N....
319	4ZSM	-	4RW	C8 H14 N2 S	C1CC[C@@H]....
320	5ENK	ic50 = 8 nM	5QV	C20 H19 F2 N5 O S	Cc1c(c(on1....
321	3BUF	Kd = 800 uM	AEG	C9 H13 N O	C[C@H](Cc1....
322	4PZW	ic50 = 0.11 uM	2X4	C19 H18 Cl N3 O3	c1cc2c(cc1....
323	2QZL	ic50 = 8 nM	IXS	C34 H44 F N5 O5 S	CC(C)CNC(=....
324	4RCD	ic50 = 0.7 nM	3LL	C25 H19 F N4 O3	CC1(COC1)C....
325	3WB4	Kd = 36.6 uM	0B3	C14 H19 N3 O	C[C@]1(CC(....
326	4XKX	ic50 = 0.9 nM	43K	C24 H15 F2 N5 O2	c1cc(c(nc1....
327	5DQC	Ki = 45.6 nM	5E7	C36 H49 N5 O7 S	C[C@H](c1c....
328	4K9H	ic50 = 0.076 uM	1QU	C33 H37 F3 N4 O4	c1ccc(cc1)....
329	3ZKI	-	WZV	C20 H20 F3 N5 O3	C[C@]1(CC(....
330	6EJ3	Ki = 1179 nM	B7T	C23 H27 N3 O2	Cc1cc(cnc1....
331	6EJ2	Ki = 16 nM	B7E	C22 H26 N4 O2	C[C@H]1C[C....

50% Homology Family (331)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	2HM1	ic50 = 2 nM	LIQ	C33 H42 F2 N4 O5 S	CCCCCS(=O)....
2	2B8L	ic50 = 15 nM	5HA	C31 H38 N4 O5 S	C[C@H](c1c....
3	6PZ4	ic50 = 0.4 nM	P6J	C22 H21 F2 N5 O3 S	C[C@]1([C@....
4	4LXK	ic50 = 0.004 uM	1YT	C27 H36 F4 N2 O4 S	CC(C)(C)c1....
5	4JPE	ic50 = 48 nM	1M7	C19 H21 N5 O	CC1(Cc2ccc....
6	6BFW	ic50 = 0.22 uM	DK7	C22 H32 F2 N2 O4	CC(=O)N[C@....
7	4RCE	ic50 = 2 nM	3LN	C24 H24 N4 O3	CC(C)(C)CO....
8	5YGX	ic50 = 8.74 nM	0B5	C19 H18 F5 N5 O3	C[C@]1([C@....
9	3L5E	ic50 = 27 nM	BDW	C32 H49 N5 O2	[H]/N=C1/N....
10	4BFD	ic50 = 0.096 uM	8T3	C19 H18 Cl F N4 O	C[C@]1(C[C....
11	4D89	ic50 = 0.002 uM	BXD	C28 H38 F4 N2 O5 S	CCOC[C@H](....
12	2IQG	ic50 = 5 nM	F2I	C32 H38 F2 I N3 O3	CCCN(CCC)C....
13	3HW1	ic50 = 0.87 mM	EV2	C12 H14 N4	c1ccc2c(c1....
14	4JOO	ic50 = 36830 nM	1M4	C14 H16 Br N3 O2	CC1(C[C@@]....
15	5QCZ	-	E5V	C28 H39 N3 O6	COCc1cc2cc....
16	2ZHR	-	GLU VAL ASN 1OL ALA GLU PHE	n/a	n/a
17	2WF1	ic50 = 0.002 uM	ZY1	C32 H38 N4 O5 S	CCc1cn2c3c....
18	3NSH	ic50 = 470 nM	957	C24 H32 F2 N2 O2 S	CC(=O)N[C@....
19	5QD5	-	E6P	C28 H41 Cl N4 O3	C[C@@H]1CC....
20	5HU1	Ki = 2.2 nM	66F	C17 H17 F2 N5 O3 S	C[C@]1(CS(....
21	4HZT	ic50 = 0.75 uM	0ZA	C21 H21 Cl N4 O2	CC1(Cc2cc(....
22	5QCP	-	E4G	C34 H42 N2 O6	CC(C)c1ccc....
23	6JSE	ic50 = 1.7 nM	C6R	C23 H21 F2 N5 O2 S	C[C@]1([C@....
24	4B78	ic50 = 3.2 uM	KGG	C23 H23 N3 O2	COc1ccc(cc....
25	5HDU	Ki = 1 nM	60W	C23 H20 F N7 O2 S	[H]/N=C/1N....
26	2P83	ic50 = 11 nM	MR0	C33 H40 F2 N4 O5	CCCN(CCC)C....
27	6UVV	ic50 = 6.64 uM	QJV	C14 H23 N3 O2 S	CCCCNC(=O)....
28	4B1C	ic50 = 0.079 uM	1B1	C21 H20 N4	CC#Cc1cc(c....
29	2OAH	ic50 = 11 nM	QIN	C24 H37 N5 O3 S2	CCCC[C@@H]....
30	5QCS	-	AXF	C24 H42 N4 O4 S2	CCCCNC(=O)....
31	2B8V	ic50 = 98 nM	3BN	C29 H33 N3 O5 S	CN(c1cc(cc....
32	5I3X	Kd = 8 nM	68J	C37 H39 F N4 O2	CC(C)(C)CC....
33	3FKT	ic50 = 2.8 uM	SII	C28 H34 F N5 O2	CC(=O)Nc1c....
34	3L5D	ic50 ~ 78000 nM	BDV	C21 H33 N5 O2	[H]/N=C1/N....
35	2ZE1	ic50 = 0.6 uM	411	C26 H22 Br N5 O2	[H]/N=C(N)....
36	3K5G	ic50 = 0.0025 uM	BJC	C35 H51 N3 O3	CC(C)c1ccc....
37	4DH6	ic50 = 16.8 nM	0KN	C31 H43 N3 O6	C[C@H](C(=....
38	3KMX	Kd = 15 uM	G00	C12 H17 Cl N2 O S	[H]/N=C(/N....
39	2QK5	ic50 = 8 nM	CS5	C33 H41 F2 N3 O4	CCCN(CCC)C....
40	3UFL	ic50 = 0.15 uM	508	C31 H34 N2 O	c1ccc(cc1)....
41	4I12	ic50 = 40 uM	1BC	C27 H29 Cl N6 O S	CCCc1c(c(c....
42	6UVY	ic50 = 0.99 uM	QJP	C15 H23 N3 O2 S	C[C@@H]1C[....
43	1YM2	-	ACE LEU MET 24O VAL LYT	n/a	n/a
44	4J1C	ic50 = 0.049 uM	1HO	C18 H13 F4 N5 O2	c1cc(c(cc1....
45	4N00	ic50 = 9.5 nM	2EX	C20 H19 F N4 O3	CN1C(=O)[C....
46	4I0D	ic50 = 0.61 uM	1B7	C21 H25 Cl N2 O2 S	CCCc1cscc1....
47	5QCX	-	E5D	C31 H45 N3 O3	CCN1CCCCC[....
48	4DJX	Ki = 59 nM	0KQ	C18 H17 Cl N4 O	[H]/N=C/1N....
49	4H1E	Ki = 3 nM	10J	C25 H21 N5 O2 S	[H]/N=C/1N....
50	2VNN	ic50 = 2 nM	CM7	C32 H35 F3 N4 O4 S	CCc1cn2c3c....
51	4RRN	ic50 = 48 nM	3UW	C20 H19 F N4 O3	CN1C(=O)[C....
52	4PZX	ic50 = 1 uM	2X5	C19 H18 Cl N3 O3	c1cc2c(cc1....
53	4RRS	ic50 = 210 nM	3UY	C20 H20 F N3 O3	C[C@@]12CC....
54	6WNY	ic50 = 0.0015 uM	U64	C25 H23 F2 N5 O2 S	C[C@]1([C@....
55	2WEZ	ic50 = 0.023 uM	ZYE	C33 H38 N4 O4	CCn1ccc2c1....
56	4ZSR	ic50 = 36.1 uM	4RY	C17 H20 Cl N3 O2 S	c1cc(cc(c1....
57	2OHU	ic50 = 4.2 uM	IP7	C26 H23 N5 O	c1ccnc(c1)....
58	4JP9	ic50 = 24 nM	1M5	C20 H20 Cl N3 O2	CC1(C[C@@]....
59	3I25	Ki = 3.1 nM	MV7	C45 H55 F2 N5 O10 S	C[C@H](c1c....
60	4WTU	ic50 = 0.3 nM	3UT	C24 H18 F2 N4 O3	c1cc(c(nc1....
61	4XXS	ic50 = 52 nM	SI5	C17 H18 F2 N4 O S	Cn1cc(cn1)....
62	3LPJ	ic50 = 120 nM	Z75	C35 H44 F2 N4 O3	CCCN(CCC)C....
63	2F3E	ic50 = 156 nM	AXQ	C31 H55 N5 O7 S2	CCCCNC(=O)....
64	2VJ9	ic50 = 180 nM	VG7	C29 H40 N4 O3	CCNc1cc(cc....
65	4DPF	ic50 = 400 nM	0LG	C35 H44 N4 O6 S	CC(C)c1ccc....
66	6UWV	ic50 = 0.01 uM	QK7	C21 H31 N5 O S	C[C@@H]1C[....
67	4DJY	Ki = 5.4 nM	0KR	C21 H20 N4 O	[H]/N=C/1N....
68	2OHR	ic50 = 100 uM	8IP	C17 H16 N4	c1cc(cc(c1....
69	6BFE	ic50 = 1.4 uM	DJV	C22 H32 F2 N2 O3	CC(=O)N[C@....
70	4D88	ic50 = 0.049 uM	BXQ	C26 H34 F4 N2 O4 S	CC(C)(C)c1....
71	6NV9	Ki = 7 nM	L3M	C34 H52 N4 O5 S	CCC[C@@H](....
72	5KR8	ic50 = 150 nM	6WE	C16 H17 F2 N3 O S	Cc1c(c(on1....
73	5HE7	Ki = 5 nM	60X	C19 H19 F3 N6 O2	[H]/N=C/1N....
74	2WF2	ic50 = 0.026 uM	ZY2	C32 H41 N5 O5 S	CCN1CCN2CC....
75	2VKM	Ki = 1.8 nM	BSD	C36 H42 N4 O6 S	C[C@H](c1c....
76	4EWO	ic50 = 44 nM	996	C26 H40 N4 O2	CC(=O)N[C@....
77	4WY6	ic50 = 1.07 uM	3VP	C14 H15 F3 N2 O S	c1cc(c(cc1....
78	4J0V	ic50 = 0.028 uM	1H7	C18 H15 F2 N5 O2	C[C@]1([C@....
79	3L3A	ic50 = 0.42 uM	625	C26 H23 Cl N4 O	c1ccc(c(c1....
80	6JT3	ic50 = 5 nM	C83	C18 H18 F3 N5 O2 S	C[C@@H]1[C....
81	3IXJ	ic50 = 0.32 nM	586	C43 H51 F2 N5 O9 S	CC(C)[C@@H....
82	5HDV	Ki = 15 nM	60V	C18 H18 F N7 O2 S	[H]/N=C/1N....
83	3L38	ic50 = 0.1 uM	879	C26 H20 Cl N5 O	c1ccc(c(c1....
84	5T1U	ic50 = 0.069 uM	P6U	C16 H18 F5 N3 S	C[C@]1(CCS....
85	4YBI	ic50 = 239 nM	4B2	C15 H14 F2 N4 S	C[C@]1(CCS....
86	2VIY	ic50 = 1.8 uM	VG3	C31 H45 N3 O5 S	CCCCCS(=O)....
87	3L5C	ic50 = 7000 nM	BDQ	C24 H28 N6 O2	[H]/N=C1/N....
88	4ZPG	ic50 = 0.055 uM	4QF	C27 H33 F N4 O	C[C@H]1C[C....
89	2FDP	Ki = 0.026 uM	FRP	C33 H41 F N4 O3	CCCN(CCC)C....
90	1YM4	ic50 = 0.039 uM	GLU VAL ASN 24M ALA	n/a	n/a
91	4FRK	ic50 = 0.008 uM	DWD	C23 H22 N4 O3	CC(C)COc1c....
92	4KE0	ic50 = 0.017 uM	1R8	C31 H42 N2 O3	CCc1ccc2c(....
93	6NW3	Ki = 21 nM	L4J	C34 H52 N4 O4 S	CCCC[C@@H]....
94	2G94	Ki = 0.3 nM	ZPQ	C30 H54 N6 O8 S	Cc1cc(n(n1....
95	4I0E	-	1B8	C21 H20 Br Cl N4 O2 S	CC1(Cc2cc(....
96	4AZY	ic50 = 125 nM	7F3	C24 H14 F5 N5	c1cc2c(c(c....
97	5HDX	Ki = 48 nM	60U	C19 H20 F N7 O2 S	[H]/N=C/1N....
98	4B77	ic50 = 7.9 uM	54M	C21 H20 N4 O	COc1ccc(cc....
99	5HDZ	Ki = 45 nM	954	C18 H18 F N7 O S2	[H]/N=C/1N....
100	3VV8	ic50 = 17.1 uM	B02	C21 H21 N3 O	Cc1cccc(c1....
101	3DUY	ic50 = 1.4 uM	AFJ	C25 H49 N3 O4 S	CCCCNC(=O)....
102	4J0T	ic50 = 184 uM	6T9	C19 H19 F3 N4 O3	CCOc1ccc(n....
103	4ZPE	ic50 = 0.45 uM	4QA	C29 H37 F N4 O2	CC(C)Oc1cc....
104	4J0Z	ic50 = 0.077 uM	1H5	C18 H14 F3 N5 O2	c1cc(c(cc1....
105	5EZZ	ic50 = 145 nM	5T6	C22 H18 Cl F2 N3 O2	Cc1cc(ccc1....
106	2VA6	ic50 = 0.67 uM	H24	C19 H21 N3 O2	C[C@]1(CC(....
107	5QCU	-	E51	C26 H42 N2 O5 S	CCCCNC(=O)....
108	6EQM	ic50 = 11 nM	BUH	C19 H15 Cl F7 N5 O2	C[C@]1(CO[....
109	4IVT	ic50 = 1.01 uM	VTI	C20 H19 Cl2 N5 O2	[H]/N=C(NC....
110	3LPI	Ki = 3 nM	Z74	C34 H42 F2 N4 O5 S	CCCN(CCC)C....
111	4J1F	ic50 = 0.012 uM	1HL	C19 H15 F4 N5 O2	C[C@]1(C[C....
112	4ZSQ	ic50 = 2.25 uM	4RX	C17 H20 Cl N3 O2 S	c1cc(cc(c1....
113	2OHT	ic50 = 9.1 uM	IP6	C20 H18 N4	c1cc(cc(c1....
114	3CIC	ic50 = 3 nM	316	C35 H42 F2 N4 O4	CCCN(CCC)C....
115	5F01	ic50 = 420 nM	5T7	C18 H17 Cl F2 N4 O2	C[C@]1(C(C....
116	5V0N	Ki = 67.1 nM	8W4	C36 H43 N5 O5 S	CCc1cn2c3c....
117	3MSK	ic50 = 26 uM	EV4	C18 H25 Cl N4 O	CN(C1CCCCC....
118	3IVI	ic50 = 12 nM	2LI	C29 H36 F2 N4 O2	CC(=O)N[C@....
119	4B72	ic50 = 0.63 uM	2FB	C23 H19 N5 O S	Cc1nc2c(s1....
120	2PH6	ic50 = 27 nM	712	C28 H32 F N3 O5 S	C[C@H](c1c....
121	4I0F	ic50 = 0.45 uM	1BF	C21 H21 Cl N4 O2 S	CC1(Cc2cc(....
122	5HTZ	Ki = 2.4 nM	66J	C17 H17 Cl N4 O2 S2	[H]/N=C/1N....
123	4DV9	ic50 = 189 nM	2OP VAL GNC PSA LEU ALA ZAE PLJ	n/a	n/a
124	3L5F	ic50 = 605 nM	BDX	C19 H33 N3 O	[H]/N=C/1N....
125	4ZPF	ic50 = 0.18 uM	4QD	C29 H38 F N5 O2	C[C@@H](CN....
126	5QCV	-	E5A	C30 H43 N3 O4	C[C@H]1C(=....
127	3UDJ	ic50 = 242 uM	092	C13 H14 N2 O3	COC(=O)[C@....
128	2OF0	-	CMZ	C15 H23 N O3	Cc1ccc(c(c....
129	4LXA	ic50 = 0.002 uM	1YS	C26 H31 F7 N2 O3 S	CC(C)(C)c1....
130	3UDR	ic50 = 11 uM	09F	C19 H21 N3 O3	c1ccc2c(c1....
131	3TPP	ic50 = 15 nM	5HA	C31 H38 N4 O5 S	C[C@H](c1c....
132	6BFX	ic50 = 0.079 uM	DKJ	C21 H32 F2 N2 O4	C[C@H]1[C@....
133	5QDD	-	E7A	C23 H36 N2 O5	C[C@@H]1CC....
134	6JSF	ic50 = 3.3 nM	C7X	C23 H21 F2 N5 O2 S	C[C@]1([C@....
135	3S7M	ic50 = 0.06 uM	532	C19 H16 N4 O S	CN1C(=O)[C....
136	5KQF	ic50 = 0.31 uM	6WD	C15 H14 F2 N4 S	C[C@]1(C[C....
137	5QD4	-	AXQ	C31 H55 N5 O7 S2	CCCCNC(=O)....
138	2VJ7	ic50 = 40 nM	VG6	C31 H35 F3 N4 O3	CCNc1cc(cc....
139	3ZOV	-	WZV	C20 H20 F3 N5 O3	C[C@]1(CC(....
140	4J0Y	ic50 = 0.435 uM	1H6	C18 H15 F2 N5 O2	C[C@]1([C@....
141	6DMI	-	5T5	C19 H16 Cl F2 N3 O3	c1cc(ccc1[....
142	4J1E	ic50 = 0.019 uM	1HM	C19 H14 F5 N5 O2	c1cc(c(cc1....
143	4D8C	ic50 = 0.002 uM	BXD	C28 H38 F4 N2 O5 S	CCOC[C@H](....
144	5I3V	Kd = 16 nM	68M	C25 H32 N4 O	Cc1cccnc1c....
145	2NTR	-	L00	C26 H35 Cl N6 O4 S	C[C@H]1C[C....
146	3VV7	ic50 = 4.6 uM	0B1	C21 H21 N3 O2	CN1C(=O)C=....
147	3DV5	ic50 = 0.027 uM	BAV	C29 H49 N3 O3	C[C@@H]1CC....
148	3L59	Kd = 200 uM	BDJ	C12 H14 Cl N3 O	[H]/N=C1/N....
149	2VIJ	-	C44	C33 H42 N4 O4 S	CCNc1cc(cc....
150	3UDM	ic50 = 33 uM	09A	C19 H18 N2 O3	c1ccc(cc1)....
151	4DPI	ic50 = 78 nM	0N1	C34 H41 N3 O4	Cc1cc2cc(c....
152	4ACX	ic50 = 77.6 nM	S8Z	C23 H20 F4 N4 O2	COCC#Cc1cc....
153	5QCQ	-	AFJ	C25 H49 N3 O4 S	CCCCNC(=O)....
154	4KE1	ic50 = 0.0025 uM	1R6	C34 H41 N3 O4	CCc1ccc2c(....
155	6UWP	ic50 = 0.028 uM	QKA	C19 H26 N6 O S	C[C@@H]1C[....
156	5QD3	-	E6M	C32 H49 N3 O3	C[C@@H]1CC....
157	3HVG	ic50 ~ 2 mM	EV0	C7 H11 N3 O	CCCC1=CC(=....
158	2WF3	ic50 = 0.019 uM	ZY3	C31 H40 N4 O5 S	CCNc1cc(cc....
159	3VF3	ic50 = 1.37 uM	0GS	C21 H24 Br F3 N2 O3 S	CC(c1cccc(....
160	4FRJ	ic50 = 0.28 uM	DWB	C22 H16 Cl F N2 O3	COc1ccc2c(....
161	2VNM	ic50 = 3 nM	CM8	C31 H37 F3 N4 O4 S	CCNc1cc(cc....
162	2Q11	Ki = 900 nM	XX4	C25 H30 N4 O2	CN(C1CCCCC....
163	6JSG	ic50 = 4.6 nM	C6U	C17 H16 Cl F N4 O S	C[C@]1(CCS....
164	6NV7	Ki = 5 nM	L3J	C32 H46 N4 O5 S	CCCN(c1cc2....
165	5QCR	-	E4J	C28 H42 N4 O4	CCCCNc1cc(....
166	3QBH	ic50 = 0.15 uM	QBH	C29 H40 N2 O6 S	CCCN1[C@H]....
167	5QD1	-	E61	C31 H47 N3 O4	C[C@@H]1CC....
168	4R92	Ki = 39 nM	3KU	C25 H37 N5 O2	[H]/N=C/1N....
169	3IVH	ic50 = 47 nM	1LI	C28 H38 F2 N2 O2	CC(=O)N[C@....
170	5HU0	Ki = 595 nM	66H	C21 H18 N4 O3	[H]/N=C/1N....
171	3MSJ	ic50 = 770 uM	EV3	C10 H12 Cl N3 O	c1cc2c(cc1....
172	3DV1	ic50 = 0.59 uM	AR9	C24 H45 N3 O4	CCCCNC(=O)....
173	5HE4	Ki = 20 nM	60T	C19 H19 F3 N6 O2	[H]/N=C/1N....
174	4H3J	Ki = 90 nM	10W	C24 H20 F N5 O S	[H]/N=C/1N....
175	4WY1	ic50 = 5.1 uM	3VO	C13 H14 F2 N2 O S	c1cc(c(cc1....
176	3OOZ	ic50 = 0.014 uM	ZOO	C22 H19 F4 N3 O2	CN1C(=O)[C....
177	2PH8	ic50 = 1800 nM	35A	C24 H33 N3 O4 S	C[C@@H]1CC....
178	3IND	ic50 = 1.53 uM	593	C20 H25 N3 O	CN1C(=O)[C....
179	5QDB	-	BAV	C29 H49 N3 O3	C[C@@H]1CC....
180	1TQF	ic50 = 1.4 uM	32P	C29 H34 F N3 O6 S	C[C@H](c1c....
181	2OHN	-	4FP	C12 H16 F N	c1cc(ccc1C....
182	4R95	Ki = 22 nM	3KW	C28 H39 N5 O	[H]/N=C/1N....
183	2QMG	Ki = 0.7 nM	SC6	C34 H39 F2 N3 O5	Cc1cc(cc(c....
184	2WJO	-	QUD	C29 H37 N4 O2	c1ccc(cc1)....
185	2XFK	ic50 = 3 nM	AA9	C35 H47 N5 O5 S	CCNc1cc(cc....
186	5QCW	-	AR9	C24 H45 N3 O4	CCCCNC(=O)....
187	4FM8	ic50 = 2.4 uM	0UQ	C24 H32 F N3 O3 S	C[C@H]1C[C....
188	4FRI	ic50 = 2.85 uM	DWA	C21 H18 F N3 O2	COc1ccc(cc....
189	2QP8	ic50 = 8 nM	SC7	C31 H43 F2 N3 O4	CCCN(CCC)C....
190	6UVP	-	QJM	C15 H17 F N4 O2 S	c1cc(ncc1F....
191	4BEK	ic50 = 41.2 uM	XK0	C12 H16 N2 O S	C[C@]1(CCS....
192	4J1H	ic50 = 0.776 uM	1HJ	C19 H15 F4 N5 O2	C[C@]1(C[C....
193	4HA5	Ki = 56 nM	13W	C17 H16 N4 O S	[H]/N=C/1N....
194	5I3W	Kd = 0.6 nM	68L	C25 H20 Cl N5 O4	c1cc2c(cc1....
195	6BFD	ic50 = 0.005 uM	DJS	C24 H34 N4 O4 S	CC[C@H](C)....
196	2WF4	ic50 = 13 nM	ZY4	C29 H38 N4 O6 S	CCn1cc2c3c....
197	3IN4	ic50 = 0.04 uM	BX2	C23 H24 N6 O	CCc1cc(cc(....
198	2OHS	ic50 = 40 uM	9IP	C18 H18 N4 O	COc1cc(cnc....
199	3UDH	Kd = 1.4 mM	091	C11 H12 N2 O	c1ccc2c(c1....
200	3UDP	ic50 = 6 uM	09D	C21 H19 Br N2 O3 S	c1ccc2c(c1....
201	3RSV	ic50 = 0.0007 uM	3RS	C27 H33 N3 O2	Cc1ccccc1c....
202	4H3F	Ki = 1 nM	10O	C24 H22 N6 O2 S	[H]/N=C/1N....
203	3LPK	Ki = 0.8 nM	Z76	C35 H42 F2 N4 O6 S	Cc1cccc(c1....
204	3CKP	Ki = 0.449 uM	012	C31 H39 N5 O4	CN(C)c1ccc....
205	4J1K	ic50 = 0.013 uM	1HG	C19 H14 F5 N5 O2	C[C@]1([C@....
206	3PI5	ic50 = 0.95 uM	3P5	C22 H26 Br N O4 S	c1cc(cc(c1....
207	3INH	ic50 = 0.02 uM	569	C21 H15 F4 N5 O2	CN1C(=O)[C....
208	2HIZ	ic50 = 112 nM	LIJ	C36 H49 N3 O7 S	CCCC(CCC)S....
209	2P4J	Ki = 1.1 nM	23I	C36 H55 N5 O7 S	CC(C)C[C@@....
210	4R91	Ki = 430 nM	3KT	C24 H42 N4 O	[H]/N=C/1N....
211	4ACU	ic50 = 40.7 nM	QN7	C24 H20 F3 N5 O	COc1cccc(c....
212	2IRZ	ic50 = 12 nM	I02	C28 H30 F N5 O4 S	C[C@H](c1c....
213	5ENM	ic50 = 70 nM	5QU	C19 H19 F2 N5 O S	Cc1c(c(on1....
214	4H3I	Ki = 3 nM	10V	C24 H22 N6 O2 S	[H]/N=C/1N....
215	2QZK	ic50 = 27 nM	I21	C34 H27 N3 O3	C[C@]1(Cc2....
216	5EZX	ic50 = 87 nM	5T5	C19 H16 Cl F2 N3 O3	c1cc(ccc1[....
217	4J0P	ic50 = 0.051 uM	1H8	C18 H16 F N5 O2	C[C@]1(CCO....
218	3UDY	ic50 = 2 uM	09G	C20 H16 Br N3 O3	c1ccc2c(c1....
219	2VIZ	ic50 = 605 nM	VG4	C33 H44 N4 O5	CCCOc1cc(c....
220	4RCF	ic50 = 4 nM	3LO	C25 H19 F2 N3 O3	c1cc(c(nc1....
221	4EXG	ic50 = 8.5 nM	916	C26 H38 N2 O3 S	CC(=O)N[C@....
222	6C2I	ic50 = 0.081 uM	EJ7	C18 H18 F N5 O3	C[C@]1([C@....
223	2XFJ	ic50 = 13 nM	VG5	C32 H45 N5 O4	CCNc1cc(cc....
224	4GID	Ki = 0.017 nM	0GH	C35 H47 N5 O6 S	C[C@H](c1c....
225	5QDC	-	E77	C24 H30 N2 O6	CN(C)C(=O)....
226	6OD6	ic50 = 0.00000001 M	M7D	C21 H17 F N6 O	C[C@]1(Cn2....
227	5QCT	-	E4Y	C30 H49 N3 O5	CCCCNC(=O)....
228	2VA7	ic50 = 0.2 uM	C27	C21 H25 N3 O2	C[C@]1(CC(....
229	3BRA	Kd = 2000 uM	AEF	C8 H11 N O	c1cc(ccc1C....
230	3KN0	Kd ~ 100 uM	3TO	C20 H23 N3 O	C[N@@](Cc1....
231	5IE1	Kd = 140 nM	6BS	C25 H31 N3 O	Cc1ccccc1c....
232	3MSL	ic50 = 7 uM	EV5	C19 H27 Cl N4 O	CC[C@@H](C....
233	2OHQ	ic50 = 25 uM	7IP	C20 H20 N2 O	COc1cccc(c....
234	4I11	ic50 = 27.2 uM	1CH	C20 H22 N2 O2	CC1(Cc2ccc....
235	5I3Y	Kd = 0.4 nM	68K	C38 H40 F N5 O2	CC(C)(C)CC....
236	3ZMG	ic50 = 0.023 uM	6Z0	C18 H14 F3 N5 O2	[H]/N=C1/N....
237	4I0Z	ic50 = 0.47 uM	1BB	C24 H22 Cl N5 O	CC1(Cc2cc(....
238	5F00	ic50 = 250 nM	5T8	C20 H19 Cl N4 O	C[C@]1(COC....
239	4B05	Ki = 26.1 nM	32D	C24 H16 F3 N5	c1cc(cc(c1....
240	4DI2	ic50 = 5.5 nM	0K9	C33 H44 N4 O4 S	C[C@H](C(=....
241	3OHF	ic50 = 94 nM	3HF	C36 H46 N4 O4	CCCCN(CCCC....
242	2ZDZ	ic50 = 0.7 uM	310	C27 H23 Cl N4 O3	[H]/N=C(N)....
243	4I0G	-	1B9	C18 H18 Br Cl N2 O2 S	CC1(Cc2cc(....
244	3LNK	ic50 = 1150 nM	74A	C35 H42 F2 N4 O4	CCCN(CCC)C....
245	4J17	ic50 = 0.054 uM	1HQ	C18 H14 F3 N5 O2	c1cc(c(cc1....
246	3IXK	ic50 = 6.6 nM	929	C44 H53 F2 N5 O8 S	CC(C)[C@@H....
247	5QCY	-	E5P	C40 H50 N4 O4	C[C@@H]1CC....
248	4K8S	ic50 = 0.036 uM	1QT	C32 H44 N2 O3	CCc1ccc2c(....
249	3BUH	Kd = 220 uM	AED	C14 H21 N O	c1cc(c(cc1....
250	4FGX	ic50 = 73 nM	2OP VAL GNC PSA LEU ALA ZAE	n/a	n/a
251	5QD7	-	0BI	C35 H45 N3 O4	CC(C)c1ccc....
252	4I1C	ic50 = 0.4 uM	1BE	C24 H27 Cl N4 O2 S	CCCc1c(c(c....
253	3EXO	ic50 = 24 uM	5MS	C18 H18 N4 O2 S	Cc1ccc(cc1....
254	3S7L	ic50 = 0.08 uM	591	C19 H19 N7 O	CCn1cc(cn1....
255	2VJ6	ic50 = 13 nM	VG5	C32 H45 N5 O4	CCNc1cc(cc....
256	3L58	ic50 = 8 nM	CS5	C33 H41 F2 N3 O4	CCCN(CCC)C....
257	4JPC	ic50 = 94 nM	1M6	C21 H20 N4 O2	CC1(C[C@@]....
258	3RU1	Kd = 14.2 uM	3RU	C19 H25 N3 O	c1ccc2c(c1....
259	3K5F	ic50 = 3.7 uM	AYH	C29 H47 N3 O4	CCCCNC(=O)....
260	3RSX	Kd = 38.8 uM	RSV	C13 H10 N2 S	c1cc(nc2c1....
261	4B00	ic50 = 2.44 nM	I6X	C30 H25 F N4 O	CCN1C=C(C=....
262	3VV6	ic50 = 157 uM	B00	C14 H15 N3 O	CN1C(=O)C=....
263	4DJU	Ki = 3.6 uM	0KK	C16 H15 N3 O	[H]/N=C/1N....
264	2OHK	-	1SQ	C9 H8 N2	c1ccc2c(c1....
265	3UDN	ic50 = 7 uM	09B	C20 H17 N3 O3	c1ccc2c(c1....
266	4J1I	ic50 = 0.04 uM	1HH	C19 H14 F5 N5 O2	C[C@]1([C@....
267	2QMF	ic50 = 3 nM	CS9	C34 H41 F2 N3 O4	CCCN(CCC)C....
268	5HD0	Ki = 4 nM	60Y	C22 H18 F N7 O S	[H]/N=C/1N....
269	4I10	ic50 = 0.17 uM	1BS	C26 H24 Cl N5 O	CC1(Cc2cc(....
270	3IGB	ic50 = 38 uM	454	C18 H18 N4	c1ccc(cc1)....
271	6FGY	ic50 = 70 nM	D9W	C17 H17 Br N4 O2	C[C@]1(COC....
272	1M4H	-	GLU LEU ASP 1OL VAL GLU PHE	n/a	n/a
273	5QDA	-	E74	C31 H40 N4 O3	CC(C)c1ccc....
274	2F3F	ic50 = 190 nM	AXF	C24 H42 N4 O4 S2	CCCCNC(=O)....
275	3INF	ic50 = 0.04 uM	X45	C23 H22 N4 O2	Cc1cc(ccc1....
276	5QD2	-	E6J	C33 H42 N2 O5	CC(C)c1ccc....
277	4R93	Ki = 16 nM	779	C26 H39 N5 O2	[H]/N=C/1N....
278	4R5N	ic50 = 76 nM	3J9	C20 H20 F N3 O3	C[C@]12CCC....
279	4H3G	Ki = 6 nM	10Q	C24 H19 N7 O S	[H]/N=C/1N....
280	2QU3	ic50 = 0.59 uM	462	C22 H22 Cl N3 O2 S	[H]/N=C(N)....
281	4B1E	-	6T6	C21 H20 N4	C[C@]1(NC(....
282	4DVF	ic50 = 128 nM	QSC USC PSA LEU ALA ZAE PLJ	n/a	n/a
283	5YGY	ic50 = 59 nM	0B6	C19 H15 F2 N5 O2	C[C@]1(C=C....
284	4LXM	ic50 = 0.088 uM	1YU	C26 H31 F7 N2 O3 S	CC(C)(C)c1....
285	2OHP	ic50 = 94 uM	6IP	C15 H15 N3	c1cc(nc(c1....
286	2XFI	ic50 = 15 nM	XFI	C33 H42 N4 O5 S	C[C@@H](C(....
287	2IS0	ic50 = 200 nM	I03	C28 H32 F N3 O6 S	C[C@H](c1c....
288	3K5C	ic50 = 17 nM	0BI	C35 H45 N3 O4	CC(C)c1ccc....
289	5HE5	Ki = 336 nM	60S	C18 H19 F N8 O S	[H]/N=C/1N....
290	3LHG	ic50 = 0.02 uM	Z81	C21 H16 F2 N4 O	CN1C(=O)[C....
291	3L5B	Kd = 123 uM	BDO	C15 H20 Cl N3 O	[H]/N=C1/N....
292	4B70	ic50 = 6.3 uM	WM9	C17 H17 Cl N2 O	C[C@@]1(N=....
293	6JT4	ic50 = 9.1 nM	C86	C18 H16 F5 N5 O2 S	C[C@]1(C[C....
294	3VEU	ic50 = 55 nM	0GO	C33 H48 N4 O3	CCCN1CCC[C....
295	4DJV	Ki = 0.19 uM	0KM	C23 H21 N3 O2	[H]/N=C/1N....
296	4R8Y	Ki = 0.64 uM	3KO	C24 H40 N4 O2	[H]/N=C/1N....
297	3INE	ic50 = 0.17 uM	X17	C22 H29 N3 O2	Cc1cc(ccc1....
298	2Q15	Ki = 11 nM	3MR	C31 H42 N4 O2	CN(C1CCCCC....
299	2VIE	ic50 = 33 nM	VG0	C32 H48 N4 O3	CCNc1cc(cc....
300	4FM7	ic50 = 0.1 uM	0UP	C24 H32 F N3 O4 S	C[C@H]1C[C....
301	1FKN	-	GLU VAL ASN 1OL ALA GLU PHE	n/a	n/a
302	4D83	ic50 = 0.055 uM	0GT	C27 H34 F2 N2 O3 S	CC(C)(C)c1....
303	4ZSP	ic50 = 1.83 uM	4RZ	C15 H18 Cl N3 O S	c1cc(cc(c1....
304	4B1D	ic50 = 0.012 uM	6TG	C23 H23 N5 O	Cc1cc(cc(c....
305	3VG1	ic50 = 0.055 uM	0GT	C27 H34 F2 N2 O3 S	CC(C)(C)c1....
306	2P8H	ic50 = 71 nM	MY9	C33 H40 F N5 O6 S	C[C@H](c1c....
307	3BUG	Kd = 660 uM	AEH	C10 H15 N O	CCc1cc(ccc....
308	2QMD	ic50 = 5 nM	CS7	C35 H43 F2 N3 O4	CCCN(CCC)C....
309	2WF0	ic50 = 0.21 uM	ZY0	C34 H35 F3 N4 O3	CCc1ccnc2c....
310	3IN3	ic50 = 0.06 uM	472	C20 H17 N5 O	CN1C(=O)[C....
311	3CIB	ic50 = 14 nM	314	C36 H45 F2 N3 O3	CCCN(CCC)C....
312	3OHH	ic50 = 18 nM	3HH	C34 H37 F2 N5 O4	CCCCN(C)C(....
313	3WB5	Kd = 26.8 uM	0B4	C15 H19 N3 O	C[C@]1(CC(....
314	4RRO	ic50 = 26 nM	3UX	C21 H21 F N4 O3	C[C@@]12CC....
315	3CID	ic50 = 5 nM	318	C34 H40 F2 N4 O4	CCCN(CCC)C....
316	3KMY	Kd = 32 uM	D8Y	C13 H13 Cl N2	c1cc(cc(c1....
317	5QD8	-	E6V	C33 H55 N3 O4	C[C@@H]1CC....
318	4DJW	Ki = 0.53 uM	0KP	C21 H18 N4 O	[H]/N=C/1N....
319	4ZSM	-	4RW	C8 H14 N2 S	C1CC[C@@H]....
320	5ENK	ic50 = 8 nM	5QV	C20 H19 F2 N5 O S	Cc1c(c(on1....
321	3BUF	Kd = 800 uM	AEG	C9 H13 N O	C[C@H](Cc1....
322	4PZW	ic50 = 0.11 uM	2X4	C19 H18 Cl N3 O3	c1cc2c(cc1....
323	2QZL	ic50 = 8 nM	IXS	C34 H44 F N5 O5 S	CC(C)CNC(=....
324	4RCD	ic50 = 0.7 nM	3LL	C25 H19 F N4 O3	CC1(COC1)C....
325	3WB4	Kd = 36.6 uM	0B3	C14 H19 N3 O	C[C@]1(CC(....
326	4XKX	ic50 = 0.9 nM	43K	C24 H15 F2 N5 O2	c1cc(c(nc1....
327	5DQC	Ki = 45.6 nM	5E7	C36 H49 N5 O7 S	C[C@H](c1c....
328	4K9H	ic50 = 0.076 uM	1QU	C33 H37 F3 N4 O4	c1ccc(cc1)....
329	3ZKI	-	WZV	C20 H20 F3 N5 O3	C[C@]1(CC(....
330	6EJ3	Ki = 1179 nM	B7T	C23 H27 N3 O2	Cc1cc(cnc1....
331	6EJ2	Ki = 16 nM	B7E	C22 H26 N4 O2	C[C@H]1C[C....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: B7E; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	B7E	1	1
2	B7T	0.53125	0.935484

Similar Ligands (3D)

Ligand no: 1; Ligand: B7E; Similar ligands found: 11

No:	Ligand	Similarity coefficient
1	6TG	0.9281
2	54M	0.9225
3	DWA	0.9080
4	X45	0.8971
5	KGG	0.8965
6	5T6	0.8923
7	472	0.8748
8	BX2	0.8746
9	66H	0.8685
10	591	0.8634
11	2FB	0.8571

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 6EJ2; Ligand: B7E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 1) in the query (biounit: 6ej2.bio1) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity

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