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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4Y46	2.04 Å	EC: 2.7.11.24	PYRIDOPYRIMIDINONE DERIVATIVES AS POTENT AND SELECTIVE C-JUN TERMINAL KINASE (JNK) INHIBITORS	HOMO SAPIENS	JNK MAP KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.:	PYRIDOPYRIMIDINONE DERIVATIVES AS POTENT AND SELECT N-TERMINAL KINASE (JNK) INHIBITORS. ACS MED.CHEM.LETT. V. 6 413 2015

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
4F2	A:501;	Valid;	none;	ic50 = 11 nM		412.528	C22 H32 N6 O2	CC(C)...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
4WHZ	1.79 Å	EC: 2.7.11.24	DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM SELECTIVE INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIVATIVES	HOMO SAPIENS	JNK3 JNK2 JNK1 P38 KINASE INHIBITOR PARKINSON DISEASE SELECTIVITY AMINOPYRAZOLE
Ref.:	DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM S JNK3 INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIV J.MED.CHEM. V. 57 10013 2014

Members (38)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 16 families.
1	4H3B	Kd = 17.2 uM	VAL VAL ARG PRO GLY SER LEU ASP LEU PRO	n/a	n/a
2	3KVX	ic50 = 0.148 uM	FMY	C26 H27 F N8 O2	c1cc(ccc1/....
3	4H39	Kd = 0.8 uM	PRO LYS ARG PRO THR THR LEU ASN LEU PHE	n/a	n/a
4	4AWI	ic50 = 1 uM	AQ2	C21 H25 N3 O4 S2	CC(C)c1cc2....
5	2O0U	ic50 = 3.2 uM	C0M	C27 H28 N4 O2 S	c1ccc2c(c1....
6	2P33	ic50 = 57 nM	J07	C20 H23 Cl N6 O	CCNC(=O)N1....
7	2ZDU	-	446	C28 H23 Br N2 O6	COC(=O)C1=....
8	2B1P	ic50 = 3 nM	AIZ	C26 H26 Cl N5 O3	CN(C)CCCC(....
9	2OK1	Ki = 0.55 uM	33A	C21 H17 Cl N4 O	c1ccc(cc1)....
10	3OXI	ic50 = 2.2 uM	SYY	C12 H11 N O3 S2	COC(=O)c1c....
11	3OY1	ic50 = 0.016 uM	589	C28 H31 N5 O2	c1ccc2cc(c....
12	6EMH	ic50 = 833 nM	BGE	C19 H21 N5 O	Cc1c([nH]c....
13	2ZDT	-	46C	C26 H20 Cl N O4	CCC(=O)C1=....
14	3ELJ	-	GS7	C22 H21 F N6 O4 S	COc1cc(ccc....
15	3FI2	ic50 = 0.025 uM	JK1	C26 H25 N5 O5	COc1cc(cc(....
16	4L7F	ic50 = 160 nM	1V5	C26 H26 F N5 O2	c1cc(ccc1C....
17	6EQ9	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
18	2WAJ	ic50 = 0.398 uM	SNB	C16 H13 Br Cl N O	COc1cc2c(c....
19	4QTD	ic50 = 1080 nM	38Z	C33 H33 N9 O2	c1cnc(nc1)....
20	6EKD	ic50 = 184 nM	B9K	C20 H23 N5 O S	Cc1c([nH]c....
21	3G9L	Ki = 0.74 uM	J67	C25 H19 F N2 O4	c1ccc(cc1)....
22	4Y46	ic50 = 11 nM	4F2	C22 H32 N6 O2	CC(C)NC(=O....
23	1PMN	ic50 = 7.1 nM	984	C25 H30 Cl2 N6	CCCn1c(c(n....
24	3FI3	ic50 = 12 nM	JK2	C29 H25 F N4 O4	COc1cc(cc(....
25	2O2U	ic50 = 4 uM	738	C16 H13 F N2 O S	c1ccc(c(c1....
26	4W4V	ic50 = 866 nM	3H8	C23 H19 Cl N6 O2	Cc1cc(ccn1....
27	3DA6	-	BZ9	C28 H23 N7 O	Cc1cc(c2cc....
28	2R9S	ic50 = 0.15 uM	255	C24 H24 N4 O2 S	CC(C)(C)NS....
29	4Y5H	ic50 = 15 nM	519	C20 H30 N6 O2	CC(C)NC(=O....
30	4X21	Kd = 36 nM	3WH	C20 H23 I N6 O	CCNC(=O)N1....
31	3RTP	ic50 = 7 nM	34I	C18 H14 N6 O2 S	c1ccc2c(c1....
32	3PZE	-	CFK	C12 H11 N3 O2 S	c1ccc(cc1)....
33	4Z9L	ic50 = 1.6 nM	880	C27 H34 Cl2 N6	CCCn1c(c(n....
34	4WHZ	ic50 < 1 nM	3NL	C24 H23 Cl N8 O2	c1ccc(c(c1....
35	4W4Y	ic50 = 3034 nM	3HQ	C24 H22 N6 O2	Cc1ccc(cc1....
36	4W4W	ic50 = 6630 nM	3HJ	C23 H20 N6 O2	Cc1cc(ccn1....
37	3G90	Ki = 0.44 uM	J72	C17 H12 F2 N2 O4	c1cc2c(cc1....
38	1PMV	ic50 = 150 nM	537	C14 H8 N2 O	c1ccc2c(c1....

70% Homology Family (44)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 10 families.
1	3TTI	ic50 = 0.006 uM	KBI	C21 H23 F3 N6 O2	c1c(cc(c(c....
2	3TTJ	ic50 = 0.21 uM	JBI	C23 H23 F N6 O	COc1ccc(cc....
3	1JNK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
4	4H3B	Kd = 17.2 uM	VAL VAL ARG PRO GLY SER LEU ASP LEU PRO	n/a	n/a
5	3KVX	ic50 = 0.148 uM	FMY	C26 H27 F N8 O2	c1cc(ccc1/....
6	4H39	Kd = 0.8 uM	PRO LYS ARG PRO THR THR LEU ASN LEU PHE	n/a	n/a
7	4AWI	ic50 = 1 uM	AQ2	C21 H25 N3 O4 S2	CC(C)c1cc2....
8	2O0U	ic50 = 3.2 uM	C0M	C27 H28 N4 O2 S	c1ccc2c(c1....
9	2P33	ic50 = 57 nM	J07	C20 H23 Cl N6 O	CCNC(=O)N1....
10	2ZDU	-	446	C28 H23 Br N2 O6	COC(=O)C1=....
11	2B1P	ic50 = 3 nM	AIZ	C26 H26 Cl N5 O3	CN(C)CCCC(....
12	2OK1	Ki = 0.55 uM	33A	C21 H17 Cl N4 O	c1ccc(cc1)....
13	3OXI	ic50 = 2.2 uM	SYY	C12 H11 N O3 S2	COC(=O)c1c....
14	3OY1	ic50 = 0.016 uM	589	C28 H31 N5 O2	c1ccc2cc(c....
15	6EMH	ic50 = 833 nM	BGE	C19 H21 N5 O	Cc1c([nH]c....
16	2ZDT	-	46C	C26 H20 Cl N O4	CCC(=O)C1=....
17	3ELJ	-	GS7	C22 H21 F N6 O4 S	COc1cc(ccc....
18	3FI2	ic50 = 0.025 uM	JK1	C26 H25 N5 O5	COc1cc(cc(....
19	4L7F	ic50 = 160 nM	1V5	C26 H26 F N5 O2	c1cc(ccc1C....
20	6EQ9	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
21	2WAJ	ic50 = 0.398 uM	SNB	C16 H13 Br Cl N O	COc1cc2c(c....
22	4QTD	ic50 = 1080 nM	38Z	C33 H33 N9 O2	c1cnc(nc1)....
23	6EKD	ic50 = 184 nM	B9K	C20 H23 N5 O S	Cc1c([nH]c....
24	3G9L	Ki = 0.74 uM	J67	C25 H19 F N2 O4	c1ccc(cc1)....
25	4Y46	ic50 = 11 nM	4F2	C22 H32 N6 O2	CC(C)NC(=O....
26	1PMN	ic50 = 7.1 nM	984	C25 H30 Cl2 N6	CCCn1c(c(n....
27	3FI3	ic50 = 12 nM	JK2	C29 H25 F N4 O4	COc1cc(cc(....
28	2O2U	ic50 = 4 uM	738	C16 H13 F N2 O S	c1ccc(c(c1....
29	4W4V	ic50 = 866 nM	3H8	C23 H19 Cl N6 O2	Cc1cc(ccn1....
30	3DA6	-	BZ9	C28 H23 N7 O	Cc1cc(c2cc....
31	2R9S	ic50 = 0.15 uM	255	C24 H24 N4 O2 S	CC(C)(C)NS....
32	4Y5H	ic50 = 15 nM	519	C20 H30 N6 O2	CC(C)NC(=O....
33	4X21	Kd = 36 nM	3WH	C20 H23 I N6 O	CCNC(=O)N1....
34	3RTP	ic50 = 7 nM	34I	C18 H14 N6 O2 S	c1ccc2c(c1....
35	3PZE	-	CFK	C12 H11 N3 O2 S	c1ccc(cc1)....
36	4Z9L	ic50 = 1.6 nM	880	C27 H34 Cl2 N6	CCCn1c(c(n....
37	4WHZ	ic50 < 1 nM	3NL	C24 H23 Cl N8 O2	c1ccc(c(c1....
38	4W4Y	ic50 = 3034 nM	3HQ	C24 H22 N6 O2	Cc1ccc(cc1....
39	4W4W	ic50 = 6630 nM	3HJ	C23 H20 N6 O2	Cc1cc(ccn1....
40	3G90	Ki = 0.44 uM	J72	C17 H12 F2 N2 O4	c1cc2c(cc1....
41	1PMV	ic50 = 150 nM	537	C14 H8 N2 O	c1ccc2c(c1....
42	5AWM	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
43	3NPC	-	B96	C31 H37 N5 O3	Cc1ccc(cc1....
44	3E7O	ic50 = 120 nM	35F	C20 H14 N6 O2	c1cc(cc(c1....

50% Homology Family (281)

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

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: 4F2; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	4F2	1	1
2	519	0.666667	0.966102

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

Pocket No.: 1; Query (leader) PDB : 4WHZ; Ligand: 3NL; Similar sites found with APoc: 2

This union binding pocket(no: 1) in the query (biounit: 4whz.bio1) has 47 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4ARU	TLA	2.5974
2	3H9R	TAK	28.4848

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