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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
3L8S	2.35 Å	EC: 2.7.11.24	HUMAN P38 MAP KINASE IN COMPLEX WITH CP-547632	HOMO SAPIENS	DFG-OUT GLYCINE-RICH LOOP CP-547632 ALTERNATIVE SPLICINGBINDING CYTOPLASM KINASE NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN POLYMORPHISM SERINE/THREONINE-PROTEIN KINATRANSFERASE
Ref.:	FLUOROPHORE LABELING OF THE GLYCINE-RICH LOOP AS A OF IDENTIFYING INHIBITORS THAT BIND TO ACTIVE AND I KINASE CONFORMATIONS. J.AM.CHEM.SOC. V. 132 4152 2010

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
BFF	A:361;	Valid;	none;	Kd = 99 nM		532.402	C20 H24 Br F2 N5 O3 S	c1c(c...
BOG	A:1000;	Invalid;	none;	submit data		292.369	C14 H28 O6	CCCCC...

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 (9)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 7 families.
1	6GDM	-	F3Z	C33 H33 N9 O2	c1cnc(nc1)....
2	4XP3	-	DX4	C5 H5 N5 S	c1[nH]c2c(....
3	6QAQ	-	HVQ	C5 H8 N S	c1cscc1C[N....
4	3GCV	Kd = 74 nM	SS6	C29 H30 N8 O	Cc1cccc(c1....
5	3L8S	Kd = 99 nM	BFF	C20 H24 Br F2 N5 O3 S	c1c(cc(c(c....
6	3RIN	ic50 = 1.3 nM	I2O	C23 H24 N2 O2	Cc1ccc(cc1....
7	5N65	-	8OT	C20 H18 N4 S	c1ccc(cc1)....
8	4H3B	Kd = 17.2 uM	VAL VAL ARG PRO GLY SER LEU ASP LEU PRO	n/a	n/a
9	4ZSL	-	4QZ	C17 H17 Cl N6 O	C[C@@H](c1....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: BFF; Similar ligands found: 1

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	BFF	1	1

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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