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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
5N63	2.4 Å	EC: 2.7.11.24	CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET L	HOMO SAPIENS	KINASE SMALL MOLECULE LIPID POCKET P38 QUINAZOLINE TRAN
Ref.:	STRUCTURE-BASED DESIGN, SYNTHESIS AND CRYSTALLIZATI 2-ARYLQUINAZOLINES AS LIPID POCKET LIGANDS OF P38 A MAPK. PLOS ONE V. 12 84627 2017

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
8OW	A:401;	Valid;	none;	submit data		344.385	C21 H17 F N4	c1ccc...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
1OUK	2.5 Å	EC: 2.7.11.24	THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A PYRIDINYLIMIDAZ INHIBITOR	HOMO SAPIENS	MAP KINASE HYDROPHOBIC POCKET KINASE DOMAIN ATP BINDING DTRANSFERASE
Ref.:	STRUCTURAL BASIS FOR P38ALPHA MAP KINASE QUINAZOLIN PYRIDOL-PYRIMIDINE INHIBITOR SPECIFICITY NAT.STRUCT.BIOL. V. 10 764 2003

Members (161)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 16 families.
1	3GCV	Kd = 74 nM	SS6	C29 H30 N8 O	Cc1cccc(c1....
2	3L8S	Kd = 99 nM	BFF	C20 H24 Br F2 N5 O3 S	c1c(cc(c(c....
3	3RIN	ic50 = 1.3 nM	I2O	C23 H24 N2 O2	Cc1ccc(cc1....
4	5N65	-	8OT	C20 H18 N4 S	c1ccc(cc1)....
5	4FA2	-	SB0	C20 H21 F N4 O2	COc1nccc(n....
6	2GHM	-	LIC	C24 H28 Cl N5 O3	C[C@@H](C(....
7	1W84	ic50 = 35 uM	L12	C15 H14 N2	c1ccc2c(c1....
8	6M95	ic50 = 140 nM	J8S	C21 H25 N O2 S	COc1cc(ccc....
9	4EH5	-	IRG	C17 H16 N4	c1ccc(cc1)....
10	2BAK	Kd = 37 nM	AQZ	C32 H37 N7 O4	Cc1ccc(cc1....
11	3HV6	ic50 = 5500 nM	R39	C27 H35 N5 O3	Cc1ccc(cc1....
12	3HP2	-	P36	C19 H16 Br N O2	c1ccc(cc1)....
13	6M9L	ic50 = 29 nM	J9G	C19 H14 F2 N4 O	c1ccc(cc1)....
14	1WBO	ic50 = 1 mM	2CH	C6 H5 Cl O	c1ccc(c(c1....
15	4KIQ	ic50 = 23 nM	1RA	C23 H23 N3 O4	CCOC(=O)n1....
16	3GC7	ic50 = 0.4 nM	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
17	4EH6	-	IRG	C17 H16 N4	c1ccc(cc1)....
18	5MTX	Kd = 17.7 nM	FJI	C34 H31 F N4 O5	c1ccc(cc1)....
19	2ZB0	Ki = 0.24 uM	GK3	C24 H18 N4 O2	Cc1ccc(cc1....
20	2GTM	ic50 = 542 nM	LID	C19 H15 Cl F2 N6	CCn1c2c(cn....
21	5N66	-	B96	C31 H37 N5 O3	Cc1ccc(cc1....
22	2YIX	Kd = 3.3 nM	YIX	C19 H23 N5 O S	CCNC(=O)NC....
23	3OCG	ic50 = 3 nM	OCG	C21 H18 N6 O3	Cc1ccc(cc1....
24	1BL7	-	SB4	C18 H19 F N6	c1cc(ccc1c....
25	3P7C	ic50 = 0.022 uM	P7C	C25 H33 Cl2 N5 O3 S	CC(C)(C)c1....
26	5TBE	Kd = 4.4 nM	78L	C33 H30 F2 N4 O4 S	c1cc(sc1)C....
27	4KIP	ic50 = 7 nM	1R9	C21 H18 Cl N3 O2 S	Cc1ccc(cc1....
28	2EWA	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
29	2GHL	-	LIB	C23 H26 Cl N5 O3	C[C@@H](C(....
30	1ZZ2	ic50 = 6 uM	B11	C24 H26 F N3 O4 S	c1ccc(c(c1....
31	3ZSI	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
32	2YIW	-	YIW	C30 H33 N7 O S	CC(C)c1nnc....
33	5WJJ	ic50 = 5.4 nM	AQY	C25 H19 F N6 O2	Cc1cc(ccc1....
34	1A9U	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
35	1M7Q	ic50 = 2.6 nM	DQO	C24 H20 Cl2 F2 N4 O	c1cc(c(c(c....
36	5MTY	Kd = 1.3 nM	HB9	C29 H23 F2 N3 O4 S	c1cc(sc1)C....
37	6HWU	ic50 = 54.7 nM	GE5	C31 H26 F N5 O3 S	COc1ccc(c(....
38	4EH7	-	IRG	C17 H16 N4	c1ccc(cc1)....
39	1YQJ	ic50 = 7.3 nM	6NP	C30 H27 N5	c1ccc(cc1)....
40	4EH3	-	NAR	C15 H12 O5	c1cc(ccc1[....
41	4AA5	ic50 = 6.7 nM	NQB	C24 H27 N5 O2	Cc1ccc(cc1....
42	1OVE	ic50 = 0.74 nM	358	C26 H22 Cl2 F2 N2 O	c1cc(c(c(c....
43	3UVP	ic50 = 0.035 uM	048	C24 H21 F N2 O2	c1ccc(cc1)....
44	5N67	-	8ON	C28 H30 N6 O	CC(=O)N1CC....
45	3NNV	ic50 = 27 nM	437	C25 H26 N4 O2	CC(C)(C)c1....
46	3CTQ	ic50 = 40 nM	337	C30 H34 N6 O5 S	Cc1ccc(cc1....
47	3IW7	-	IPK	C26 H26 N4 O S	c1ccc(cc1)....
48	3ITZ	ic50 = 1.4 nM	P66	C21 H15 Cl F2 N6 O	c1cc(c(c(c....
49	2ZB1	Ki = 0.48 uM	GK4	C21 H21 N3 O2	Cc1ccc(cc1....
50	3HV5	ic50 = 150 nM	R24	C30 H29 N7 O3	Cc1ccc(cc1....
51	1WBW	ic50 = 44 uM	LI4	C16 H14 N2 O	c1ccc2c(c1....
52	3P79	ic50 = 2.3 uM	P79	C24 H29 N5 O4 S	CC(C)(C)c1....
53	3HV7	ic50 = 90 nM	1AU	C24 H25 N5 O	CC(C)(C)c1....
54	3GFE	ic50 = 3.2 nM	P37	C24 H21 F2 N5 O2	Cc1ccc(cc1....
55	3ZYA	-	2A8	C21 H18 N2 O	c1ccc2c(c1....
56	2RG5	ic50 = 3.1 nM	279	C19 H22 N6 O3	CCNC(=O)c1....
57	3L8X	ic50 = 10 nM	N4D	C20 H18 N6 O	Cc1ccc(cc1....
58	5OMH	-	9Y5	C16 H12 Cl N3 O2 S	Cc1c2c(n(n....
59	3GCS	Kd = 56 nM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
60	6OHD	ic50 = 0.42 nM	MKP	C21 H21 N5 O3	Cc1ccc(cc1....
61	3ZS5	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
62	3D83	Ki = 4.4 nM	GK6	C28 H30 N4 O3	Cc1ccc(cc1....
63	1YW2	ic50 = 141 nM	PGJ	C22 H18 F N3 O5	CCOC[N@]1C....
64	1W82	ic50 = 196 nM	L10	C20 H21 Cl N4 O	CC(C)(C)C1....
65	3ZSG	-	T75	C24 H21 N3 O S	CCc1nc(c(s....
66	5TCO	Kd = 3.14 nM	79Q	C35 H33 F N4 O4	c1ccc(cc1)....
67	6HWT	-	GXH	C31 H28 F N5 O3 S	COc1ccc(c(....
68	4EH8	-	IRG	C17 H16 N4	c1ccc(cc1)....
69	3GCP	Kd = 15 nM	SB2	C21 H16 F N3 O S	C[S@](=O)c....
70	3HLL	Ki = 0.0058 uM	I45	C22 H19 Br F2 N2 O3	Cc1ccc(cc1....
71	1ZZL	ic50 = 5 nM	TZY	C18 H15 F N4 O	CC(C)c1nnc....
72	2RG6	ic50 = 2.2 nM	287	C25 H26 N6 O3	Cc1ccc(cc1....
73	3MPT	ic50 = 0.25 uM	1GK	C18 H16 N2 O3	Cc1ccccc1C....
74	5OMG	-	9Y8	C16 H12 F N3 O2 S	CN1c2c([nH....
75	1BL6	-	SB6	C18 H16 F N3	c1cc(ccc1c....
76	3NNW	ic50 = 9 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
77	3GI3	Kd < 1.8 nM	B10	C33 H39 N5 O5 S	CC(C)(C)c1....
78	3K3J	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
79	3HEC	ic50 = 70 uM	STI	C29 H31 N7 O	Cc1ccc(cc1....
80	1IAN	-	D13	C21 H16 I N3 O S	C[S@@](=O)....
81	3FC1	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
82	3MVM	ic50 = 13 nM	39P	C22 H23 N7 O3	CCCNC(=O)c....
83	3NNU	ic50 = 48 nM	EDB	C22 H17 Cl2 N5 O2 S	c1cc(cc(c1....
84	1W7H	ic50 = 1 mM	3IP	C12 H12 N2 O	c1ccc(cc1)....
85	3U8W	ic50 = 1 nM	09J	C24 H21 Cl F N5 O2	CCN1C(=O)C....
86	1WBS	ic50 = 0.63 uM	LI2	C26 H25 F N4 O2	c1cc2c(cc1....
87	4E6C	Kd ~ 15 uM	0O8	C25 H53 N O4 P	CCCCCCCCCC....
88	5N68	-	8OK	C26 H27 N5 O	c1ccc(cc1)....
89	1WBV	ic50 = 162 uM	LI3	C19 H18 F N3 O2	c1cc2c(cc[....
90	4EH2	-	IRG	C17 H16 N4	c1ccc(cc1)....
91	3HA8	-	5JZ	C36 H38 N8 O5	CCOc1nc(nc....
92	3HEG	ic50 = 0.057 uM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
93	2ZAZ	Ki = 0.4 uM	GK1	C20 H15 N3 O2 S	Cc1ccc(cc1....
94	3HP5	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
95	5ML5	ic50 = 10 nM	1VI	C26 H25 F N4 O3 S	COc1ccc(c(....
96	4DLI	Kd = 2.4 uM	IRG	C17 H16 N4	c1ccc(cc1)....
97	3P78	ic50 = 0.11 uM	P78	C24 H27 N3 O4 S2	CC(C)(C)c1....
98	4EH9	-	IRG	C17 H16 N4	c1ccc(cc1)....
99	1YWR	ic50 = 32 nM	LI9	C27 H29 F N6 O	C[C@@H](c1....
100	3IW5	Kd = 0.839 uM	DF3	C28 H24 F3 N3 O4 S	c1ccc2c(c1....
101	3HV3	ic50 = 900 nM	R49	C30 H31 N7 O	Cc1cccc(c1....
102	6HWV	ic50 = 115 nM	GEW	C32 H28 F2 N6 O3	Cn1c(c(nc1....
103	4A9Y	-	RNY	C32 H37 N7 O4	Cc1ccc(cc1....
104	3GCU	-	R48	C29 H30 N8 O	Cc1ccc(cc1....
105	1OUY	ic50 = 4.3 nM	094	C24 H18 Cl2 F2 N4 O S	c1cc(c(c(c....
106	3D7Z	Ki = 12 nM	GK5	C22 H24 N2 O2	Cc1ccc(cc1....
107	2YIS	-	YIS	C35 H34 Cl N7 O3 S2	CC(C)(C)c1....
108	1OUK	ic50 = 0.13 nM	084	C28 H29 F3 N6	C[C@@H](c1....
109	3BV2	Ki = 0.44 nM	P38	C33 H32 N8 O3	Cc1ccc(cc1....
110	4R3C	-	GG5	C14 H10 F N3	c1cc(ccc1c....
111	4L8M	ic50 = 0.001 uM	F46	C33 H30 F N3 O5	c1ccc(cc1)....
112	4E6A	-	0O9	C32 H65 O10 P	CCCCCCCCCC....
113	1WBN	ic50 = 0.35 uM	L09	C20 H22 Cl N5 O2	CC(C)(C)c1....
114	2QD9	ic50 = 13 nM	LGF	C27 H24 F2 N6 O5	COc1c(cc2c....
115	3HUC	Kd = 1030 nM	G97	C20 H16 N6 O	C=CC(=O)Nc....
116	3HL7	Ki = 0.023 uM	I47	C20 H20 Cl N5 O2	c1cc(ccc1c....
117	4EHV	-	IRG	C17 H16 N4	c1ccc(cc1)....
118	2GTN	ic50 = 4 nM	LIE	C20 H16 F3 N5 O	CC(C)n1c2c....
119	3HRB	ic50 = 21 nM	I39	C19 H14 F2 N2 O2	Cc1ccccc1c....
120	3BX5	ic50 = 1.5 nM	304	C17 H22 N4 O2 S	CC[C@@H](C....
121	3HVC	ic50 = 600 nM	GG5	C14 H10 F N3	c1cc(ccc1c....
122	2GFS	ic50 = 0.7 uM	PQB	C19 H18 F N3 O4	c1cc(cc(c1....
123	5N63	-	8OW	C21 H17 F N4	c1ccc(cc1)....
124	2NPQ	Kd = 3.08 uM	BOG	C14 H28 O6	CCCCCCCCO[....
125	3IW6	Kd = 3.29 uM	PP0	C23 H31 N3 O3	CCn1c(c(c(....
126	3S4Q	ic50 = 4 nM	NK0	C25 H23 N5 O2	Cc1ccc(cc1....
127	2BAJ	Kd = 4 nM	1PP	C20 H20 Cl2 N4 O	CC(C)(C)c1....
128	3ROC	-	29B	C14 H10 F N3	c1cc(ccc1c....
129	3NWW	ic50 = 7 nM	3NW	C24 H34 N8 O S	CCNC(=O)NC....
130	1W83	ic50 = 0.065 uM	L11	C23 H25 Cl F N3 O3	c1cc(cnc1)....
131	3ZSH	-	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
132	3IPH	Ki = 0.0000251 mM	G11	C21 H23 N3 O2	Cc1ccc(cc1....
133	5MZ3	ic50 = 0.00021 uM	8EN	C24 H19 F3 N4 O2	Cc1ccc(cc1....
134	3P7B	ic50 = 0.018 uM	P7B	C25 H28 N4 O3 S	CC(C)(C)c1....
135	3GCQ	Kd = 342 nM	1BU	C29 H30 N8 O	Cc1cccc(c1....
136	4F9Y	Ki = 184 nM	LM3	C21 H18 N4	CN(C)c1cc(....
137	2BAL	Kd = 490 nM	PQA	C21 H21 F N4 O2	c1cc(cc(c1....
138	3HUB	Kd = 8.2 nM	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
139	4F9W	Ki = 114 nM	LM4	C21 H18 N4	CN(C)c1cc(....
140	3P5K	ic50 = 0.076 uM	P5K	C24 H27 N3 O4 S2	CC(C)(C)c1....
141	2I0H	ic50 = 9 nM	222	C27 H19 Cl2 F N4 O3	c1ccc2c(c1....
142	1ZYJ	ic50 = 1.5 uM	BI5	C19 H16 N2 O2	c1ccc(cc1)....
143	3K3I	-	JZJ	C18 H16 Br N3	c1ccc2c(c1....
144	1WBT	ic50 = 0.34 uM	WBT	C26 H25 F N4 O2	c1cc(cc2c1....
145	1BMK	-	SB5	C17 H16 F N5	c1cc(ccc1c....
146	3E92	Ki = 10 nM	G6A	C21 H21 N3 O2	Cc1ccc(cc1....
147	3P7A	ic50 = 0.52 uM	P7A	C23 H27 N3 O3 S2	CC(C)(C)c1....
148	6ANL	ic50 = 240 nM	T75	C24 H21 N3 O S	CCc1nc(c(s....
149	3NNX	ic50 = 11 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
150	4EH4	-	IRG	C17 H16 N4	c1ccc(cc1)....
151	1KV1	Kd = 1.16 uM	BMU	C15 H19 Cl N4 O	CC(C)(C)c1....
152	3KF7	ic50 = 40 nM	L9G	C22 H18 F2 N4 O	Cc1ccc(cc1....
153	4KIN	ic50 = 4.8 nM	1M8	C22 H19 Cl N2 O2 S	Cc1ccc(cc1....
154	4AA4	ic50 = 9 nM	QC0	C25 H25 N5 O3	Cc1ccc(cc1....
155	5XYY	ic50 = 9.221 uM	P0F	C15 H12 Cl F N4 O	c1cc(cc(c1....
156	3E93	Ki = 1.4 nM	19B	C30 H32 N4 O3	Cc1ccc(cc1....
157	4AAC	ic50 = 16 nM	AAV	C24 H24 N6 O3	Cc1ccc(cc1....
158	4AA0	ic50 = 35 nM	AA0	C30 H33 N7 O3	Cc1ccc(cc1....
159	1OZ1	ic50 = 6.5 nM	FPH	C18 H12 F N3 O	c1cc2c(c(c....
160	5N64	-	8OH	C19 H16 N4 S	c1ccc(cc1)....
161	3IW8	Kd = 13.4 uM	HIZ	C19 H18 Cl F N4 O2 S	c1ccc(cc1)....

70% Homology Family (167)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 10 families.
1	3GCV	Kd = 74 nM	SS6	C29 H30 N8 O	Cc1cccc(c1....
2	3L8S	Kd = 99 nM	BFF	C20 H24 Br F2 N5 O3 S	c1c(cc(c(c....
3	3RIN	ic50 = 1.3 nM	I2O	C23 H24 N2 O2	Cc1ccc(cc1....
4	5N65	-	8OT	C20 H18 N4 S	c1ccc(cc1)....
5	4FA2	-	SB0	C20 H21 F N4 O2	COc1nccc(n....
6	2GHM	-	LIC	C24 H28 Cl N5 O3	C[C@@H](C(....
7	1W84	ic50 = 35 uM	L12	C15 H14 N2	c1ccc2c(c1....
8	6M95	ic50 = 140 nM	J8S	C21 H25 N O2 S	COc1cc(ccc....
9	4EH5	-	IRG	C17 H16 N4	c1ccc(cc1)....
10	2BAK	Kd = 37 nM	AQZ	C32 H37 N7 O4	Cc1ccc(cc1....
11	3HV6	ic50 = 5500 nM	R39	C27 H35 N5 O3	Cc1ccc(cc1....
12	3HP2	-	P36	C19 H16 Br N O2	c1ccc(cc1)....
13	6M9L	ic50 = 29 nM	J9G	C19 H14 F2 N4 O	c1ccc(cc1)....
14	1WBO	ic50 = 1 mM	2CH	C6 H5 Cl O	c1ccc(c(c1....
15	4KIQ	ic50 = 23 nM	1RA	C23 H23 N3 O4	CCOC(=O)n1....
16	3GC7	ic50 = 0.4 nM	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
17	4EH6	-	IRG	C17 H16 N4	c1ccc(cc1)....
18	5MTX	Kd = 17.7 nM	FJI	C34 H31 F N4 O5	c1ccc(cc1)....
19	2ZB0	Ki = 0.24 uM	GK3	C24 H18 N4 O2	Cc1ccc(cc1....
20	2GTM	ic50 = 542 nM	LID	C19 H15 Cl F2 N6	CCn1c2c(cn....
21	5N66	-	B96	C31 H37 N5 O3	Cc1ccc(cc1....
22	2YIX	Kd = 3.3 nM	YIX	C19 H23 N5 O S	CCNC(=O)NC....
23	3OCG	ic50 = 3 nM	OCG	C21 H18 N6 O3	Cc1ccc(cc1....
24	1BL7	-	SB4	C18 H19 F N6	c1cc(ccc1c....
25	3P7C	ic50 = 0.022 uM	P7C	C25 H33 Cl2 N5 O3 S	CC(C)(C)c1....
26	5TBE	Kd = 4.4 nM	78L	C33 H30 F2 N4 O4 S	c1cc(sc1)C....
27	4KIP	ic50 = 7 nM	1R9	C21 H18 Cl N3 O2 S	Cc1ccc(cc1....
28	2EWA	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
29	2GHL	-	LIB	C23 H26 Cl N5 O3	C[C@@H](C(....
30	1ZZ2	ic50 = 6 uM	B11	C24 H26 F N3 O4 S	c1ccc(c(c1....
31	3ZSI	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
32	2YIW	-	YIW	C30 H33 N7 O S	CC(C)c1nnc....
33	5WJJ	ic50 = 5.4 nM	AQY	C25 H19 F N6 O2	Cc1cc(ccc1....
34	1A9U	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
35	1M7Q	ic50 = 2.6 nM	DQO	C24 H20 Cl2 F2 N4 O	c1cc(c(c(c....
36	5MTY	Kd = 1.3 nM	HB9	C29 H23 F2 N3 O4 S	c1cc(sc1)C....
37	6HWU	ic50 = 54.7 nM	GE5	C31 H26 F N5 O3 S	COc1ccc(c(....
38	4EH7	-	IRG	C17 H16 N4	c1ccc(cc1)....
39	1YQJ	ic50 = 7.3 nM	6NP	C30 H27 N5	c1ccc(cc1)....
40	4EH3	-	NAR	C15 H12 O5	c1cc(ccc1[....
41	4AA5	ic50 = 6.7 nM	NQB	C24 H27 N5 O2	Cc1ccc(cc1....
42	1OVE	ic50 = 0.74 nM	358	C26 H22 Cl2 F2 N2 O	c1cc(c(c(c....
43	3UVP	ic50 = 0.035 uM	048	C24 H21 F N2 O2	c1ccc(cc1)....
44	5N67	-	8ON	C28 H30 N6 O	CC(=O)N1CC....
45	3NNV	ic50 = 27 nM	437	C25 H26 N4 O2	CC(C)(C)c1....
46	3CTQ	ic50 = 40 nM	337	C30 H34 N6 O5 S	Cc1ccc(cc1....
47	3IW7	-	IPK	C26 H26 N4 O S	c1ccc(cc1)....
48	3ITZ	ic50 = 1.4 nM	P66	C21 H15 Cl F2 N6 O	c1cc(c(c(c....
49	2ZB1	Ki = 0.48 uM	GK4	C21 H21 N3 O2	Cc1ccc(cc1....
50	3HV5	ic50 = 150 nM	R24	C30 H29 N7 O3	Cc1ccc(cc1....
51	1WBW	ic50 = 44 uM	LI4	C16 H14 N2 O	c1ccc2c(c1....
52	3P79	ic50 = 2.3 uM	P79	C24 H29 N5 O4 S	CC(C)(C)c1....
53	3HV7	ic50 = 90 nM	1AU	C24 H25 N5 O	CC(C)(C)c1....
54	3GFE	ic50 = 3.2 nM	P37	C24 H21 F2 N5 O2	Cc1ccc(cc1....
55	3ZYA	-	2A8	C21 H18 N2 O	c1ccc2c(c1....
56	2RG5	ic50 = 3.1 nM	279	C19 H22 N6 O3	CCNC(=O)c1....
57	3L8X	ic50 = 10 nM	N4D	C20 H18 N6 O	Cc1ccc(cc1....
58	5OMH	-	9Y5	C16 H12 Cl N3 O2 S	Cc1c2c(n(n....
59	3GCS	Kd = 56 nM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
60	6OHD	ic50 = 0.42 nM	MKP	C21 H21 N5 O3	Cc1ccc(cc1....
61	3ZS5	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
62	3D83	Ki = 4.4 nM	GK6	C28 H30 N4 O3	Cc1ccc(cc1....
63	1YW2	ic50 = 141 nM	PGJ	C22 H18 F N3 O5	CCOC[N@]1C....
64	1W82	ic50 = 196 nM	L10	C20 H21 Cl N4 O	CC(C)(C)C1....
65	3ZSG	-	T75	C24 H21 N3 O S	CCc1nc(c(s....
66	5TCO	Kd = 3.14 nM	79Q	C35 H33 F N4 O4	c1ccc(cc1)....
67	6HWT	-	GXH	C31 H28 F N5 O3 S	COc1ccc(c(....
68	4EH8	-	IRG	C17 H16 N4	c1ccc(cc1)....
69	3GCP	Kd = 15 nM	SB2	C21 H16 F N3 O S	C[S@](=O)c....
70	3HLL	Ki = 0.0058 uM	I45	C22 H19 Br F2 N2 O3	Cc1ccc(cc1....
71	1ZZL	ic50 = 5 nM	TZY	C18 H15 F N4 O	CC(C)c1nnc....
72	2RG6	ic50 = 2.2 nM	287	C25 H26 N6 O3	Cc1ccc(cc1....
73	3MPT	ic50 = 0.25 uM	1GK	C18 H16 N2 O3	Cc1ccccc1C....
74	5OMG	-	9Y8	C16 H12 F N3 O2 S	CN1c2c([nH....
75	1BL6	-	SB6	C18 H16 F N3	c1cc(ccc1c....
76	3NNW	ic50 = 9 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
77	3GI3	Kd < 1.8 nM	B10	C33 H39 N5 O5 S	CC(C)(C)c1....
78	3K3J	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
79	3HEC	ic50 = 70 uM	STI	C29 H31 N7 O	Cc1ccc(cc1....
80	1IAN	-	D13	C21 H16 I N3 O S	C[S@@](=O)....
81	3FC1	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
82	3MVM	ic50 = 13 nM	39P	C22 H23 N7 O3	CCCNC(=O)c....
83	3NNU	ic50 = 48 nM	EDB	C22 H17 Cl2 N5 O2 S	c1cc(cc(c1....
84	1W7H	ic50 = 1 mM	3IP	C12 H12 N2 O	c1ccc(cc1)....
85	3U8W	ic50 = 1 nM	09J	C24 H21 Cl F N5 O2	CCN1C(=O)C....
86	1WBS	ic50 = 0.63 uM	LI2	C26 H25 F N4 O2	c1cc2c(cc1....
87	4E6C	Kd ~ 15 uM	0O8	C25 H53 N O4 P	CCCCCCCCCC....
88	5N68	-	8OK	C26 H27 N5 O	c1ccc(cc1)....
89	1WBV	ic50 = 162 uM	LI3	C19 H18 F N3 O2	c1cc2c(cc[....
90	4EH2	-	IRG	C17 H16 N4	c1ccc(cc1)....
91	3HA8	-	5JZ	C36 H38 N8 O5	CCOc1nc(nc....
92	3HEG	ic50 = 0.057 uM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
93	2ZAZ	Ki = 0.4 uM	GK1	C20 H15 N3 O2 S	Cc1ccc(cc1....
94	3HP5	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
95	5ML5	ic50 = 10 nM	1VI	C26 H25 F N4 O3 S	COc1ccc(c(....
96	4DLI	Kd = 2.4 uM	IRG	C17 H16 N4	c1ccc(cc1)....
97	3P78	ic50 = 0.11 uM	P78	C24 H27 N3 O4 S2	CC(C)(C)c1....
98	4EH9	-	IRG	C17 H16 N4	c1ccc(cc1)....
99	1YWR	ic50 = 32 nM	LI9	C27 H29 F N6 O	C[C@@H](c1....
100	3IW5	Kd = 0.839 uM	DF3	C28 H24 F3 N3 O4 S	c1ccc2c(c1....
101	3HV3	ic50 = 900 nM	R49	C30 H31 N7 O	Cc1cccc(c1....
102	6HWV	ic50 = 115 nM	GEW	C32 H28 F2 N6 O3	Cn1c(c(nc1....
103	4A9Y	-	RNY	C32 H37 N7 O4	Cc1ccc(cc1....
104	3GCU	-	R48	C29 H30 N8 O	Cc1ccc(cc1....
105	1OUY	ic50 = 4.3 nM	094	C24 H18 Cl2 F2 N4 O S	c1cc(c(c(c....
106	3D7Z	Ki = 12 nM	GK5	C22 H24 N2 O2	Cc1ccc(cc1....
107	2YIS	-	YIS	C35 H34 Cl N7 O3 S2	CC(C)(C)c1....
108	1OUK	ic50 = 0.13 nM	084	C28 H29 F3 N6	C[C@@H](c1....
109	3BV2	Ki = 0.44 nM	P38	C33 H32 N8 O3	Cc1ccc(cc1....
110	4R3C	-	GG5	C14 H10 F N3	c1cc(ccc1c....
111	4L8M	ic50 = 0.001 uM	F46	C33 H30 F N3 O5	c1ccc(cc1)....
112	4E6A	-	0O9	C32 H65 O10 P	CCCCCCCCCC....
113	1WBN	ic50 = 0.35 uM	L09	C20 H22 Cl N5 O2	CC(C)(C)c1....
114	2QD9	ic50 = 13 nM	LGF	C27 H24 F2 N6 O5	COc1c(cc2c....
115	3HUC	Kd = 1030 nM	G97	C20 H16 N6 O	C=CC(=O)Nc....
116	3HL7	Ki = 0.023 uM	I47	C20 H20 Cl N5 O2	c1cc(ccc1c....
117	4EHV	-	IRG	C17 H16 N4	c1ccc(cc1)....
118	2GTN	ic50 = 4 nM	LIE	C20 H16 F3 N5 O	CC(C)n1c2c....
119	3HRB	ic50 = 21 nM	I39	C19 H14 F2 N2 O2	Cc1ccccc1c....
120	3BX5	ic50 = 1.5 nM	304	C17 H22 N4 O2 S	CC[C@@H](C....
121	3HVC	ic50 = 600 nM	GG5	C14 H10 F N3	c1cc(ccc1c....
122	2GFS	ic50 = 0.7 uM	PQB	C19 H18 F N3 O4	c1cc(cc(c1....
123	5N63	-	8OW	C21 H17 F N4	c1ccc(cc1)....
124	2NPQ	Kd = 3.08 uM	BOG	C14 H28 O6	CCCCCCCCO[....
125	3IW6	Kd = 3.29 uM	PP0	C23 H31 N3 O3	CCn1c(c(c(....
126	3S4Q	ic50 = 4 nM	NK0	C25 H23 N5 O2	Cc1ccc(cc1....
127	2BAJ	Kd = 4 nM	1PP	C20 H20 Cl2 N4 O	CC(C)(C)c1....
128	3ROC	-	29B	C14 H10 F N3	c1cc(ccc1c....
129	3NWW	ic50 = 7 nM	3NW	C24 H34 N8 O S	CCNC(=O)NC....
130	1W83	ic50 = 0.065 uM	L11	C23 H25 Cl F N3 O3	c1cc(cnc1)....
131	3ZSH	-	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
132	3IPH	Ki = 0.0000251 mM	G11	C21 H23 N3 O2	Cc1ccc(cc1....
133	5MZ3	ic50 = 0.00021 uM	8EN	C24 H19 F3 N4 O2	Cc1ccc(cc1....
134	3P7B	ic50 = 0.018 uM	P7B	C25 H28 N4 O3 S	CC(C)(C)c1....
135	3GCQ	Kd = 342 nM	1BU	C29 H30 N8 O	Cc1cccc(c1....
136	4F9Y	Ki = 184 nM	LM3	C21 H18 N4	CN(C)c1cc(....
137	2BAL	Kd = 490 nM	PQA	C21 H21 F N4 O2	c1cc(cc(c1....
138	3HUB	Kd = 8.2 nM	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
139	4F9W	Ki = 114 nM	LM4	C21 H18 N4	CN(C)c1cc(....
140	3P5K	ic50 = 0.076 uM	P5K	C24 H27 N3 O4 S2	CC(C)(C)c1....
141	2I0H	ic50 = 9 nM	222	C27 H19 Cl2 F N4 O3	c1ccc2c(c1....
142	1ZYJ	ic50 = 1.5 uM	BI5	C19 H16 N2 O2	c1ccc(cc1)....
143	3K3I	-	JZJ	C18 H16 Br N3	c1ccc2c(c1....
144	1WBT	ic50 = 0.34 uM	WBT	C26 H25 F N4 O2	c1cc(cc2c1....
145	1BMK	-	SB5	C17 H16 F N5	c1cc(ccc1c....
146	3E92	Ki = 10 nM	G6A	C21 H21 N3 O2	Cc1ccc(cc1....
147	3P7A	ic50 = 0.52 uM	P7A	C23 H27 N3 O3 S2	CC(C)(C)c1....
148	6ANL	ic50 = 240 nM	T75	C24 H21 N3 O S	CCc1nc(c(s....
149	3NNX	ic50 = 11 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
150	4EH4	-	IRG	C17 H16 N4	c1ccc(cc1)....
151	1KV1	Kd = 1.16 uM	BMU	C15 H19 Cl N4 O	CC(C)(C)c1....
152	3KF7	ic50 = 40 nM	L9G	C22 H18 F2 N4 O	Cc1ccc(cc1....
153	4KIN	ic50 = 4.8 nM	1M8	C22 H19 Cl N2 O2 S	Cc1ccc(cc1....
154	4AA4	ic50 = 9 nM	QC0	C25 H25 N5 O3	Cc1ccc(cc1....
155	5XYY	ic50 = 9.221 uM	P0F	C15 H12 Cl F N4 O	c1cc(cc(c1....
156	3E93	Ki = 1.4 nM	19B	C30 H32 N4 O3	Cc1ccc(cc1....
157	4AAC	ic50 = 16 nM	AAV	C24 H24 N6 O3	Cc1ccc(cc1....
158	4AA0	ic50 = 35 nM	AA0	C30 H33 N7 O3	Cc1ccc(cc1....
159	1OZ1	ic50 = 6.5 nM	FPH	C18 H12 F N3 O	c1cc2c(c(c....
160	5N64	-	8OH	C19 H16 N4 S	c1ccc(cc1)....
161	3IW8	Kd = 13.4 uM	HIZ	C19 H18 Cl F N4 O2 S	c1ccc(cc1)....
162	3GC8	-	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
163	3GC9	-	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
164	4EYM	-	0RX	C21 H20 N4 O3	c1cc(ccc1N....
165	5EKO	ic50 = 15785 nM	N17	C22 H18 N4 O2	Cc1cn(cn1)....
166	4EYJ	-	N61	C20 H23 N5 O2	CC(C)(C)c1....
167	1CM8	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....

50% Homology Family (306)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 63 families.
1	4FBX	-	0TJ GLY ASP ASP ASP ASP ASP	n/a	n/a
2	5OUU	-	AWN	C22 H20 Cl N3	c1ccc(cc1)....
3	4RLL	-	E91	C21 H14 N2 O2	c1ccc2c(c1....
4	5CU4	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
5	4O6E	ic50 = 1 nM	2SH	C21 H25 Cl F N5 O3	c1cc(c(cc1....
6	5NHJ	ic50 < 0.0003 uM	8XE	C18 H21 N7 O2	Cn1c(ccn1)....
7	4QYY	Kd = 0.05 uM	3G7	C25 H29 Cl N4 O4	CC(=O)c1cc....
8	6QAG	-	HUH	C2 H3 N3	c1cnn[nH]1
9	4I5H	Ki < 2 nM	G17	C26 H21 F3 N4 O	Cc1ccc(cc1....
10	6G93	ic50 = 11 nM	EU2	C17 H17 Cl N4 O2	c1cc2c(cc1....
11	4QTE	Kd = 0.084 uM	390	C24 H20 Cl2 F N5 O2	Cc1cnc(nc1....
12	4XNE	-	TT4	C8 H9 N5	c1ccc(cc1)....
13	3QYW	-	6PB	C11 H8 Br N5	c1cc(cc(c1....
14	5BUE	ic50 = 0.003 uM	4V8	C23 H21 N5 O	c1ccc(cc1)....
15	6GE0	ic50 = 2.1 nM	EVQ	C28 H30 Cl N5 O4	C[C@H](c1c....
16	6G9N	ic50 = 3 nM	ESN	C29 H32 Cl N5 O4	Cc1cccc(c1....
17	2Z7L	-	S91	C20 H19 N5 O3	Cc1cccc(c1....
18	6QAW	-	HVE	C12 H18 N5	c1c[nH]c2c....
19	4ZXT	-	CAQ	C6 H6 O2	c1ccc(c(c1....
20	1WZY	ic50 = 0.56 uM	F29	C21 H17 N7	C=CCn1c2c(....
21	6DMG	-	EK6	C27 H26 Cl2 F N5 O4	CCOC(=O)CN....
22	5NHH	ic50 < 0.00113 uM	8XH	C19 H25 N5 O3	COCCN1CCc2....
23	6OPH	-	6QB	C21 H18 Cl F N6 O2	Cn1c(ccn1)....
24	6G9H	ic50 = 4 nM	ERW	C24 H30 Cl N5 O3	CC(C)(C)N(....
25	4N4S	-	2H1	C25 H24 N6 O	Cc1cc(cc2c....
26	4QP8	ic50 = 0.28 uM	362	C14 H10 N6	c1cc(cnc1)....
27	6SLG	Kd = 0.00000145 M	LHZ	C24 H24 F2 N8 O2	Cc1cnc(nc1....
28	4QP4	-	36O	C11 H15 N5	c1[nH]c2c(....
29	6G9D	ic50 = 4.3 nM	ER8	C23 H28 Cl N5 O3	CC(C)(C)NC....
30	6GJB	ic50 = 0.008 uM	F0H	C35 H34 Cl F N6 O4	c1cc(c(cc1....
31	6G91	ic50 = 3200 nM	EQW	C9 H12 Cl N3 O	c1c(cnc(n1....
32	6G8X	-	EQT	C7 H6 Cl N3	c1cc2c(c(c....
33	6DCG	ic50 = 7 nM	G67	C37 H41 N9 O3 S	CC(C)Oc1cc....
34	4QP9	ic50 = 0.071 uM	35X	C17 H16 N6	CCCn1cc(cn....
35	5BVE	ic50 = 0.01 nM	4VG	C25 H28 Cl N5 O3	c1cc(cc(c1....
36	6Q7S	-	IPH	C6 H6 O	c1ccc(cc1)....
37	5KE0	-	6S9	C20 H18 N6 O	Cc1cc(ccn1....
38	6CPW	ic50 = 5.6 nM	F8V	C35 H35 F N8 O2 S	CS[C@]1(CC....
39	4XOY	-	DX4	C5 H5 N5 S	c1[nH]c2c(....
40	6G9K	-	ESK	C27 H28 Cl N5 O4	c1ccc(cc1)....
41	3QYZ	-	Z8B	C10 H11 Br N8 O3	c1nc(c2c(n....
42	5BVF	ic50 = 0.19 nM	4VJ	C25 H28 Cl N5 O3	c1cc(cc(c1....
43	6G9M	ic50 = 7.9 nM	ESW	C28 H30 Cl N5 O3	CC(C)(c1cc....
44	6QAH	-	HVB	C3 H9 N2	CCC(=[NH2+....
45	6QA3	-	PZO	C3 H4 N2	c1c[nH]nc1
46	4XOZ	-	620	C15 H16 N6 O	c1ccc(cc1)....
47	5HD7	-	38Z	C33 H33 N9 O2	c1cnc(nc1)....
48	4XRJ	-	620	C15 H16 N6 O	c1ccc(cc1)....
49	2OJJ	Ki = 0.002 uM	82A	C22 H17 Cl2 F N4 O2	c1cc(cc(c1....
50	6Q7K	-	2AI	C3 H5 N3	c1cnc([nH]....
51	4QTA	Kd = 0.013 uM	38Z	C33 H33 N9 O2	c1cnc(nc1)....
52	6RQ4	-	KE8	C22 H27 N7 O2 S	CC1(c2c(cc....
53	5NHO	ic50 < 0.0003 uM	8XN	C20 H25 N7 O2	Cc1cnc(nc1....
54	2OJG	Ki = 2.3 uM	19A	C16 H16 N4 O	CN(C)C(=O)....
55	4XP0	-	42A	C8 H5 N3	c1cc2c(c[n....
56	4QP2	Kd = 940 uM	36R	C7 H5 Cl N2 O	c1cc2c(cc1....
57	5NHF	ic50 = 0.0012 uM	8X5	C23 H25 N5 O2	c1ccc(cc1)....
58	5BUJ	ic50 = 0.005 uM	4VB	C16 H15 N5 O	c1cnccc1c2....
59	6G9J	ic50 = 4.1 nM	ERK	C27 H28 Cl N5 O3	C[C@H](c1c....
60	5BUI	ic50 = 0.089 uM	4V9	C17 H15 F N4	c1ccnc(c1)....
61	4QP7	ic50 = 5.9 uM	363	C9 H7 N5	c1c[nH]c2c....
62	3ERK	ic50 = 18 uM	SB4	C18 H19 F N6	c1cc(ccc1c....
63	6GDQ	-	EVK	C21 H22 Cl2 N4 O2	CC(C)Nc1cc....
64	5V60	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
65	6QA1	-	HVK	C5 H6 N2	c1ccnc(c1)....
66	1TVO	Ki = 0.14 uM	FRZ	C18 H13 N7	c1ccc(cc1)....
67	6G9A	ic50 = 21 nM	ESQ	C23 H28 Cl N5 O3	c1cc2c(cc1....
68	5BVD	ic50 = 0.16 nM	4VF	C24 H26 Cl N5 O3	c1cc(cc(c1....
69	4ZZN	ic50 = 0.26 uM	CQ8	C18 H21 Cl N4 O2	CNC(=O)c1c....
70	3SA0	-	NRA	C13 H8 O6	c1c(cc2c(c....
71	4ERK	ic50 = 27 uM	OLO	C15 H18 N6 O	Cn1cnc2c1n....
72	6GJD	ic50 = 0.022 uM	F0E	C46 H55 N11 O5	c1cnc(nc1)....
73	5U6I	-	81Y	C19 H22 N4 O2	CC(C)Oc1cc....
74	5NHV	ic50 = 0.0028 uM	8QB	C16 H19 N5 O2	c1cnc(nc1c....
75	6QAL	-	HV2	C3 H6 O3 S	C1C(CS1(=O....
76	3I5Z	Ki = 2 nM	Z48	C24 H23 N5 O2	Cc1cnc(nc1....
77	6QA4	-	HRZ	C5 H5 N O	C1=CC(=O)N....
78	4N0S	-	DHC	C9 H8 O4	c1cc(c(cc1....
79	5NHP	ic50 = 0.023 uM	8XK	C19 H23 N7 O2	Cn1c(ccn1)....
80	3I60	Ki < 2 nM	E86	C24 H22 Cl N5 O2	Cc1cnc(nc1....
81	4XP2	-	TT4	C8 H9 N5	c1ccc(cc1)....
82	1PME	Ki = 0.76 nM	SB2	C21 H16 F N3 O S	C[S@](=O)c....
83	6Q7T	-	HOW	C3 H4 N2 O	c1conc1N
84	5NHL	ic50 < 0.0003 uM	8XB	C20 H25 N7 O2	Cc1cnc(nc1....
85	5HD4	-	38Z	C33 H33 N9 O2	c1cnc(nc1)....
86	6G97	ic50 = 4.2 nM	EQZ	C20 H23 Cl N4 O3	COCCN1Cc2c....
87	6G92	ic50 = 76000 nM	ERZ	C10 H13 N5	Cc1cnc(nc1....
88	5K4I	ic50 = 3.1 nM	6QB	C21 H18 Cl F N6 O2	Cn1c(ccn1)....
89	4FA2	-	SB0	C20 H21 F N4 O2	COc1nccc(n....
90	2GHM	-	LIC	C24 H28 Cl N5 O3	C[C@@H](C(....
91	1W84	ic50 = 35 uM	L12	C15 H14 N2	c1ccc2c(c1....
92	6M95	ic50 = 140 nM	J8S	C21 H25 N O2 S	COc1cc(ccc....
93	4EH5	-	IRG	C17 H16 N4	c1ccc(cc1)....
94	2BAK	Kd = 37 nM	AQZ	C32 H37 N7 O4	Cc1ccc(cc1....
95	3HV6	ic50 = 5500 nM	R39	C27 H35 N5 O3	Cc1ccc(cc1....
96	3HP2	-	P36	C19 H16 Br N O2	c1ccc(cc1)....
97	6M9L	ic50 = 29 nM	J9G	C19 H14 F2 N4 O	c1ccc(cc1)....
98	1WBO	ic50 = 1 mM	2CH	C6 H5 Cl O	c1ccc(c(c1....
99	4KIQ	ic50 = 23 nM	1RA	C23 H23 N3 O4	CCOC(=O)n1....
100	3GC7	ic50 = 0.4 nM	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
101	4EH6	-	IRG	C17 H16 N4	c1ccc(cc1)....
102	5MTX	Kd = 17.7 nM	FJI	C34 H31 F N4 O5	c1ccc(cc1)....
103	2ZB0	Ki = 0.24 uM	GK3	C24 H18 N4 O2	Cc1ccc(cc1....
104	2GTM	ic50 = 542 nM	LID	C19 H15 Cl F2 N6	CCn1c2c(cn....
105	5N66	-	B96	C31 H37 N5 O3	Cc1ccc(cc1....
106	2YIX	Kd = 3.3 nM	YIX	C19 H23 N5 O S	CCNC(=O)NC....
107	3OCG	ic50 = 3 nM	OCG	C21 H18 N6 O3	Cc1ccc(cc1....
108	1BL7	-	SB4	C18 H19 F N6	c1cc(ccc1c....
109	3P7C	ic50 = 0.022 uM	P7C	C25 H33 Cl2 N5 O3 S	CC(C)(C)c1....
110	5TBE	Kd = 4.4 nM	78L	C33 H30 F2 N4 O4 S	c1cc(sc1)C....
111	4KIP	ic50 = 7 nM	1R9	C21 H18 Cl N3 O2 S	Cc1ccc(cc1....
112	2EWA	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
113	2GHL	-	LIB	C23 H26 Cl N5 O3	C[C@@H](C(....
114	1ZZ2	ic50 = 6 uM	B11	C24 H26 F N3 O4 S	c1ccc(c(c1....
115	3ZSI	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
116	2YIW	-	YIW	C30 H33 N7 O S	CC(C)c1nnc....
117	5WJJ	ic50 = 5.4 nM	AQY	C25 H19 F N6 O2	Cc1cc(ccc1....
118	1A9U	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
119	1M7Q	ic50 = 2.6 nM	DQO	C24 H20 Cl2 F2 N4 O	c1cc(c(c(c....
120	5MTY	Kd = 1.3 nM	HB9	C29 H23 F2 N3 O4 S	c1cc(sc1)C....
121	6HWU	ic50 = 54.7 nM	GE5	C31 H26 F N5 O3 S	COc1ccc(c(....
122	4EH7	-	IRG	C17 H16 N4	c1ccc(cc1)....
123	1YQJ	ic50 = 7.3 nM	6NP	C30 H27 N5	c1ccc(cc1)....
124	4EH3	-	NAR	C15 H12 O5	c1cc(ccc1[....
125	4AA5	ic50 = 6.7 nM	NQB	C24 H27 N5 O2	Cc1ccc(cc1....
126	1OVE	ic50 = 0.74 nM	358	C26 H22 Cl2 F2 N2 O	c1cc(c(c(c....
127	3UVP	ic50 = 0.035 uM	048	C24 H21 F N2 O2	c1ccc(cc1)....
128	5N67	-	8ON	C28 H30 N6 O	CC(=O)N1CC....
129	3NNV	ic50 = 27 nM	437	C25 H26 N4 O2	CC(C)(C)c1....
130	3CTQ	ic50 = 40 nM	337	C30 H34 N6 O5 S	Cc1ccc(cc1....
131	3IW7	-	IPK	C26 H26 N4 O S	c1ccc(cc1)....
132	3ITZ	ic50 = 1.4 nM	P66	C21 H15 Cl F2 N6 O	c1cc(c(c(c....
133	2ZB1	Ki = 0.48 uM	GK4	C21 H21 N3 O2	Cc1ccc(cc1....
134	3HV5	ic50 = 150 nM	R24	C30 H29 N7 O3	Cc1ccc(cc1....
135	1WBW	ic50 = 44 uM	LI4	C16 H14 N2 O	c1ccc2c(c1....
136	3P79	ic50 = 2.3 uM	P79	C24 H29 N5 O4 S	CC(C)(C)c1....
137	3HV7	ic50 = 90 nM	1AU	C24 H25 N5 O	CC(C)(C)c1....
138	3GFE	ic50 = 3.2 nM	P37	C24 H21 F2 N5 O2	Cc1ccc(cc1....
139	3ZYA	-	2A8	C21 H18 N2 O	c1ccc2c(c1....
140	2RG5	ic50 = 3.1 nM	279	C19 H22 N6 O3	CCNC(=O)c1....
141	3L8X	ic50 = 10 nM	N4D	C20 H18 N6 O	Cc1ccc(cc1....
142	5OMH	-	9Y5	C16 H12 Cl N3 O2 S	Cc1c2c(n(n....
143	3GCS	Kd = 56 nM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
144	6OHD	ic50 = 0.42 nM	MKP	C21 H21 N5 O3	Cc1ccc(cc1....
145	3ZS5	-	SB2	C21 H16 F N3 O S	C[S@](=O)c....
146	3D83	Ki = 4.4 nM	GK6	C28 H30 N4 O3	Cc1ccc(cc1....
147	1YW2	ic50 = 141 nM	PGJ	C22 H18 F N3 O5	CCOC[N@]1C....
148	1W82	ic50 = 196 nM	L10	C20 H21 Cl N4 O	CC(C)(C)C1....
149	3ZSG	-	T75	C24 H21 N3 O S	CCc1nc(c(s....
150	5TCO	Kd = 3.14 nM	79Q	C35 H33 F N4 O4	c1ccc(cc1)....
151	6HWT	-	GXH	C31 H28 F N5 O3 S	COc1ccc(c(....
152	4EH8	-	IRG	C17 H16 N4	c1ccc(cc1)....
153	3GCP	Kd = 15 nM	SB2	C21 H16 F N3 O S	C[S@](=O)c....
154	3HLL	Ki = 0.0058 uM	I45	C22 H19 Br F2 N2 O3	Cc1ccc(cc1....
155	1ZZL	ic50 = 5 nM	TZY	C18 H15 F N4 O	CC(C)c1nnc....
156	2RG6	ic50 = 2.2 nM	287	C25 H26 N6 O3	Cc1ccc(cc1....
157	3MPT	ic50 = 0.25 uM	1GK	C18 H16 N2 O3	Cc1ccccc1C....
158	5OMG	-	9Y8	C16 H12 F N3 O2 S	CN1c2c([nH....
159	1BL6	-	SB6	C18 H16 F N3	c1cc(ccc1c....
160	3NNW	ic50 = 9 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
161	3GI3	Kd < 1.8 nM	B10	C33 H39 N5 O5 S	CC(C)(C)c1....
162	3K3J	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
163	3HEC	ic50 = 70 uM	STI	C29 H31 N7 O	Cc1ccc(cc1....
164	1IAN	-	D13	C21 H16 I N3 O S	C[S@@](=O)....
165	3FC1	-	52P	C19 H9 Cl2 F2 N3 O S	c1cc(c(c(c....
166	3MVM	ic50 = 13 nM	39P	C22 H23 N7 O3	CCCNC(=O)c....
167	3NNU	ic50 = 48 nM	EDB	C22 H17 Cl2 N5 O2 S	c1cc(cc(c1....
168	1W7H	ic50 = 1 mM	3IP	C12 H12 N2 O	c1ccc(cc1)....
169	3U8W	ic50 = 1 nM	09J	C24 H21 Cl F N5 O2	CCN1C(=O)C....
170	1WBS	ic50 = 0.63 uM	LI2	C26 H25 F N4 O2	c1cc2c(cc1....
171	4E6C	Kd ~ 15 uM	0O8	C25 H53 N O4 P	CCCCCCCCCC....
172	5N68	-	8OK	C26 H27 N5 O	c1ccc(cc1)....
173	1WBV	ic50 = 162 uM	LI3	C19 H18 F N3 O2	c1cc2c(cc[....
174	4EH2	-	IRG	C17 H16 N4	c1ccc(cc1)....
175	3HA8	-	5JZ	C36 H38 N8 O5	CCOc1nc(nc....
176	3HEG	ic50 = 0.057 uM	BAX	C21 H16 Cl F3 N4 O3	CNC(=O)c1c....
177	2ZAZ	Ki = 0.4 uM	GK1	C20 H15 N3 O2 S	Cc1ccc(cc1....
178	3HP5	-	I46	C14 H9 F2 N3	c1cc(ccc1c....
179	5ML5	ic50 = 10 nM	1VI	C26 H25 F N4 O3 S	COc1ccc(c(....
180	4DLI	Kd = 2.4 uM	IRG	C17 H16 N4	c1ccc(cc1)....
181	3P78	ic50 = 0.11 uM	P78	C24 H27 N3 O4 S2	CC(C)(C)c1....
182	4EH9	-	IRG	C17 H16 N4	c1ccc(cc1)....
183	1YWR	ic50 = 32 nM	LI9	C27 H29 F N6 O	C[C@@H](c1....
184	3IW5	Kd = 0.839 uM	DF3	C28 H24 F3 N3 O4 S	c1ccc2c(c1....
185	3HV3	ic50 = 900 nM	R49	C30 H31 N7 O	Cc1cccc(c1....
186	6HWV	ic50 = 115 nM	GEW	C32 H28 F2 N6 O3	Cn1c(c(nc1....
187	4A9Y	-	RNY	C32 H37 N7 O4	Cc1ccc(cc1....
188	3GCU	-	R48	C29 H30 N8 O	Cc1ccc(cc1....
189	1OUY	ic50 = 4.3 nM	094	C24 H18 Cl2 F2 N4 O S	c1cc(c(c(c....
190	3D7Z	Ki = 12 nM	GK5	C22 H24 N2 O2	Cc1ccc(cc1....
191	2YIS	-	YIS	C35 H34 Cl N7 O3 S2	CC(C)(C)c1....
192	1OUK	ic50 = 0.13 nM	084	C28 H29 F3 N6	C[C@@H](c1....
193	3BV2	Ki = 0.44 nM	P38	C33 H32 N8 O3	Cc1ccc(cc1....
194	4R3C	-	GG5	C14 H10 F N3	c1cc(ccc1c....
195	4L8M	ic50 = 0.001 uM	F46	C33 H30 F N3 O5	c1ccc(cc1)....
196	4E6A	-	0O9	C32 H65 O10 P	CCCCCCCCCC....
197	1WBN	ic50 = 0.35 uM	L09	C20 H22 Cl N5 O2	CC(C)(C)c1....
198	2QD9	ic50 = 13 nM	LGF	C27 H24 F2 N6 O5	COc1c(cc2c....
199	3HUC	Kd = 1030 nM	G97	C20 H16 N6 O	C=CC(=O)Nc....
200	3HL7	Ki = 0.023 uM	I47	C20 H20 Cl N5 O2	c1cc(ccc1c....
201	4EHV	-	IRG	C17 H16 N4	c1ccc(cc1)....
202	2GTN	ic50 = 4 nM	LIE	C20 H16 F3 N5 O	CC(C)n1c2c....
203	3HRB	ic50 = 21 nM	I39	C19 H14 F2 N2 O2	Cc1ccccc1c....
204	3BX5	ic50 = 1.5 nM	304	C17 H22 N4 O2 S	CC[C@@H](C....
205	3HVC	ic50 = 600 nM	GG5	C14 H10 F N3	c1cc(ccc1c....
206	2GFS	ic50 = 0.7 uM	PQB	C19 H18 F N3 O4	c1cc(cc(c1....
207	5N63	-	8OW	C21 H17 F N4	c1ccc(cc1)....
208	2NPQ	Kd = 3.08 uM	BOG	C14 H28 O6	CCCCCCCCO[....
209	3IW6	Kd = 3.29 uM	PP0	C23 H31 N3 O3	CCn1c(c(c(....
210	3S4Q	ic50 = 4 nM	NK0	C25 H23 N5 O2	Cc1ccc(cc1....
211	2BAJ	Kd = 4 nM	1PP	C20 H20 Cl2 N4 O	CC(C)(C)c1....
212	3ROC	-	29B	C14 H10 F N3	c1cc(ccc1c....
213	3NWW	ic50 = 7 nM	3NW	C24 H34 N8 O S	CCNC(=O)NC....
214	1W83	ic50 = 0.065 uM	L11	C23 H25 Cl F N3 O3	c1cc(cnc1)....
215	3ZSH	-	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
216	3IPH	Ki = 0.0000251 mM	G11	C21 H23 N3 O2	Cc1ccc(cc1....
217	5MZ3	ic50 = 0.00021 uM	8EN	C24 H19 F3 N4 O2	Cc1ccc(cc1....
218	3P7B	ic50 = 0.018 uM	P7B	C25 H28 N4 O3 S	CC(C)(C)c1....
219	3GCQ	Kd = 342 nM	1BU	C29 H30 N8 O	Cc1cccc(c1....
220	4F9Y	Ki = 184 nM	LM3	C21 H18 N4	CN(C)c1cc(....
221	2BAL	Kd = 490 nM	PQA	C21 H21 F N4 O2	c1cc(cc(c1....
222	3HUB	Kd = 8.2 nM	469	C27 H30 Cl F N4 O3	C[C@@H]1C[....
223	4F9W	Ki = 114 nM	LM4	C21 H18 N4	CN(C)c1cc(....
224	3P5K	ic50 = 0.076 uM	P5K	C24 H27 N3 O4 S2	CC(C)(C)c1....
225	2I0H	ic50 = 9 nM	222	C27 H19 Cl2 F N4 O3	c1ccc2c(c1....
226	1ZYJ	ic50 = 1.5 uM	BI5	C19 H16 N2 O2	c1ccc(cc1)....
227	3K3I	-	JZJ	C18 H16 Br N3	c1ccc2c(c1....
228	1WBT	ic50 = 0.34 uM	WBT	C26 H25 F N4 O2	c1cc(cc2c1....
229	1BMK	-	SB5	C17 H16 F N5	c1cc(ccc1c....
230	3E92	Ki = 10 nM	G6A	C21 H21 N3 O2	Cc1ccc(cc1....
231	3P7A	ic50 = 0.52 uM	P7A	C23 H27 N3 O3 S2	CC(C)(C)c1....
232	6ANL	ic50 = 240 nM	T75	C24 H21 N3 O S	CCc1nc(c(s....
233	3NNX	ic50 = 11 nM	EDD	C22 H23 Cl2 N5 O2	CC(C)(C)C1....
234	4EH4	-	IRG	C17 H16 N4	c1ccc(cc1)....
235	1KV1	Kd = 1.16 uM	BMU	C15 H19 Cl N4 O	CC(C)(C)c1....
236	3KF7	ic50 = 40 nM	L9G	C22 H18 F2 N4 O	Cc1ccc(cc1....
237	4KIN	ic50 = 4.8 nM	1M8	C22 H19 Cl N2 O2 S	Cc1ccc(cc1....
238	4AA4	ic50 = 9 nM	QC0	C25 H25 N5 O3	Cc1ccc(cc1....
239	5XYY	ic50 = 9.221 uM	P0F	C15 H12 Cl F N4 O	c1cc(cc(c1....
240	3E93	Ki = 1.4 nM	19B	C30 H32 N4 O3	Cc1ccc(cc1....
241	4AAC	ic50 = 16 nM	AAV	C24 H24 N6 O3	Cc1ccc(cc1....
242	4AA0	ic50 = 35 nM	AA0	C30 H33 N7 O3	Cc1ccc(cc1....
243	1OZ1	ic50 = 6.5 nM	FPH	C18 H12 F N3 O	c1cc2c(c(c....
244	5N64	-	8OH	C19 H16 N4 S	c1ccc(cc1)....
245	3IW8	Kd = 13.4 uM	HIZ	C19 H18 Cl F N4 O2 S	c1ccc(cc1)....
246	3TTI	ic50 = 0.006 uM	KBI	C21 H23 F3 N6 O2	c1c(cc(c(c....
247	3TTJ	ic50 = 0.21 uM	JBI	C23 H23 F N6 O	COc1ccc(cc....
248	1JNK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
249	3KVX	ic50 = 0.148 uM	FMY	C26 H27 F N8 O2	c1cc(ccc1/....
250	4H39	Kd = 0.8 uM	PRO LYS ARG PRO THR THR LEU ASN LEU PHE	n/a	n/a
251	4AWI	ic50 = 1 uM	AQ2	C21 H25 N3 O4 S2	CC(C)c1cc2....
252	2O0U	ic50 = 3.2 uM	C0M	C27 H28 N4 O2 S	c1ccc2c(c1....
253	2P33	ic50 = 57 nM	J07	C20 H23 Cl N6 O	CCNC(=O)N1....
254	2ZDU	-	446	C28 H23 Br N2 O6	COC(=O)C1=....
255	2B1P	ic50 = 3 nM	AIZ	C26 H26 Cl N5 O3	CN(C)CCCC(....
256	2OK1	Ki = 0.55 uM	33A	C21 H17 Cl N4 O	c1ccc(cc1)....
257	3OXI	ic50 = 2.2 uM	SYY	C12 H11 N O3 S2	COC(=O)c1c....
258	3OY1	ic50 = 0.016 uM	589	C28 H31 N5 O2	c1ccc2cc(c....
259	6EMH	ic50 = 833 nM	BGE	C19 H21 N5 O	Cc1c([nH]c....
260	2ZDT	-	46C	C26 H20 Cl N O4	CCC(=O)C1=....
261	3ELJ	-	GS7	C22 H21 F N6 O4 S	COc1cc(ccc....
262	3FI2	ic50 = 0.025 uM	JK1	C26 H25 N5 O5	COc1cc(cc(....
263	4L7F	ic50 = 160 nM	1V5	C26 H26 F N5 O2	c1cc(ccc1C....
264	6EQ9	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
265	2WAJ	ic50 = 0.398 uM	SNB	C16 H13 Br Cl N O	COc1cc2c(c....
266	4QTD	ic50 = 1080 nM	38Z	C33 H33 N9 O2	c1cnc(nc1)....
267	6EKD	ic50 = 184 nM	B9K	C20 H23 N5 O S	Cc1c([nH]c....
268	3G9L	Ki = 0.74 uM	J67	C25 H19 F N2 O4	c1ccc(cc1)....
269	4Y46	ic50 = 11 nM	4F2	C22 H32 N6 O2	CC(C)NC(=O....
270	1PMN	ic50 = 7.1 nM	984	C25 H30 Cl2 N6	CCCn1c(c(n....
271	3FI3	ic50 = 12 nM	JK2	C29 H25 F N4 O4	COc1cc(cc(....
272	2O2U	ic50 = 4 uM	738	C16 H13 F N2 O S	c1ccc(c(c1....
273	4W4V	ic50 = 866 nM	3H8	C23 H19 Cl N6 O2	Cc1cc(ccn1....
274	3DA6	-	BZ9	C28 H23 N7 O	Cc1cc(c2cc....
275	2R9S	ic50 = 0.15 uM	255	C24 H24 N4 O2 S	CC(C)(C)NS....
276	4Y5H	ic50 = 15 nM	519	C20 H30 N6 O2	CC(C)NC(=O....
277	4X21	Kd = 36 nM	3WH	C20 H23 I N6 O	CCNC(=O)N1....
278	3RTP	ic50 = 7 nM	34I	C18 H14 N6 O2 S	c1ccc2c(c1....
279	3PZE	-	CFK	C12 H11 N3 O2 S	c1ccc(cc1)....
280	4Z9L	ic50 = 1.6 nM	880	C27 H34 Cl2 N6	CCCn1c(c(n....
281	4WHZ	ic50 < 1 nM	3NL	C24 H23 Cl N8 O2	c1ccc(c(c1....
282	4W4Y	ic50 = 3034 nM	3HQ	C24 H22 N6 O2	Cc1ccc(cc1....
283	4W4W	ic50 = 6630 nM	3HJ	C23 H20 N6 O2	Cc1cc(ccn1....
284	3G90	Ki = 0.44 uM	J72	C17 H12 F2 N2 O4	c1cc2c(cc1....
285	1PMV	ic50 = 150 nM	537	C14 H8 N2 O	c1ccc2c(c1....
286	3GC8	-	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
287	3GC9	-	B45	C28 H27 Cl3 F N3 O	CC(C)N1CCC....
288	2PVH	Ki = 0.26 uM	P19	C17 H14 N6	c1ccc(cc1)....
289	5BYZ	ic50 = 0.042 uM	4WE	C25 H32 F N7 O	Cc1ncc(n1C....
290	6HKN	ic50 = 0.051 uM	G9E	C22 H21 F3 N4 O3	COc1ccc2c(....
291	4ZSJ	ic50 = 2.3 uM	4R0	C13 H17 Cl N6 O	Cc1cc(ccc1....
292	4ZSG	-	4QX	C12 H15 Cl N6 O	CC(C)NC(=O....
293	6HKM	ic50 = 270 nM	G92	C23 H22 F3 N3 O4	COc1cc2c(c....
294	6KO6	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
295	2F9G	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
296	2B9F	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
297	5AWM	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
298	4EYM	-	0RX	C21 H20 N4 O3	c1cc(ccc1N....
299	5EKO	ic50 = 15785 nM	N17	C22 H18 N4 O2	Cc1cn(cn1)....
300	4EYJ	-	N61	C20 H23 N5 O2	CC(C)(C)c1....
301	1CM8	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
302	4QTB	Kd = 0.084 uM	38Z	C33 H33 N9 O2	c1cnc(nc1)....
303	2ZOQ	ic50 = 0.9 uM	5ID	C11 H13 I N4 O4	c1c(c2c(nc....
304	6GES	-	EWH	C24 H26 Cl N7 O	CN1CCN(CC1....
305	3NPC	-	B96	C31 H37 N5 O3	Cc1ccc(cc1....
306	3E7O	ic50 = 120 nM	35F	C20 H14 N6 O2	c1cc(cc(c1....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: 8OW; Similar ligands found: 6

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	8OW	1	1
2	8OH	0.618421	0.780488
3	8OT	0.556962	0.727273
4	BW1	0.551724	0.680851
5	IRG	0.527027	0.7
6	8OK	0.427083	0.603774

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

Pocket No.: 1; Query (leader) PDB : 1OUK; Ligand: 084; Similar sites found with APoc: 17

This union binding pocket(no: 1) in the query (biounit: 1ouk.bio1) has 90 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	6AC9	ANP	11.2022
2	6HP9	GKB	26.0317
3	3C1X	CKK	27.0492
4	5MJA	7O3	30.1639
5	5MJA	7O3	30.1639
6	2Y6O	1N1	31.6151
7	2A19	ANP	35.2113
8	6A1G	9OL	36.1111
9	6A1G	9OL	36.1111
10	2WEL	K88	40.367
11	6FYL	3NG	42.4242
12	6P5S	3NG	42.623
13	3ZRM	ZRM	44.8087
14	4NM5	ADP	45.3581
15	4NM5	ADP	45.3581
16	6FYV	3NG	45.4006
17	1O9U	ADZ	47.7143

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