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Showing PDB: 3NLB

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Receptor | Ligand | View in 3D

Family: 90% | 70% | 50% | site

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      Structure Biounit | Ligand Information

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Family 90% : .ZIP | .CSV

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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
3NLB	1.9 Å	EC: 2.7.11.1	NOVEL KINASE PROFILE HIGHLIGHTS THE TEMPORAL BASIS OF CONTEX DEPENDENT CHECKPOINT PATHWAYS TO CELL DEATH	HOMO SAPIENS	KINASE DOMAIN CHECKPOINT KINASE ATP BINDING TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.:	CONTEXT-DEPENDENT CELL CYCLE CHECKPOINT ABROGATION NOVEL KINASE INHIBITOR PLOS ONE V. 5 E1312 2010

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
5BE	A:298;	Valid;	none;	ic50 = 35 nM		380.487	C21 H28 N6 O	Cc1c(...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
3TKI	1.6 Å	EC: 2.7.11.1	CRYSTAL STRUCTURE OF CHK1 IN COMPLEX WITH INHIBITOR S25	HOMO SAPIENS	CHK1 KINASE CELL CHECKPOINT TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.:	PYRIDYL AMINOTHIAZOLES AS POTENT INHIBITORS OF CHK1 SLOW DISSOCIATION RATES. BIOORG.MED.CHEM.LETT. V. 22 2609 2012

Members (85)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 117 families.
1	2YM8	ic50 = 0.013 uM	YM8	C19 H19 Cl N6 O	C[C@H](CN(....
2	5OPU	ic50 = 0.1237 uM	A3K	C15 H12 N4	Cc1cccc(c1....
3	5OP4	ic50 = 0.4476 uM	A0T	C19 H21 F4 N5 O3	CCNc1c(cnc....
4	2CGW	ic50 = 17.3 uM	3C3	C9 H15 N9 O2	CCCn1c(nc(....
5	3F9N	ic50 = 1.3 uM	38M	C29 H35 Cl N4 O2 S	CCCC[C@@H]....
6	4JIK	ic50 = 0.039 uM	1KO	C18 H19 Cl N6 O	c1cc(ccc1c....
7	4QYH	ic50 = 0.0013 uM	3DX	C22 H20 N6	CN1CCN(CC1....
8	2BRB	Ki = 13.7 uM	PFQ	C20 H17 N3 O2	c1ccc(cc1)....
9	3PA3	ic50 = 1 nM	C70	C18 H18 Cl N5 O S	c1cc(ccc1c....
10	5OQ6	ic50 = 0.0828 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
11	6FCF	ic50 = 0.006 uM	D58	C20 H22 N4 O S	C[C@@H]1[C....
12	2YER	ic50 = 0.02 uM	TQ1	C15 H12 N4 O2	c1cc([nH]c....
13	2E9O	ic50 = 20 nM	A58	C25 H27 N3 O2	CC1CCC(CC1....
14	5OPB	ic50 = 0.0577 uM	A1N	C21 H25 N5 O2	C[C@@H]1CN....
15	2WMQ	-	ZYQ	C9 H11 N3 O2 S	CC(=O)Nc1n....
16	2BRO	ic50 = 1.4 uM	DF2	C21 H20 N4 O2	c1ccc(cc1)....
17	2QHN	ic50 = 980 nM	582	C13 H13 N3 O	CCN1c2cccc....
18	4RVM	ic50 = 1 nM	3X7	C23 H21 N5	c1cc(ccc1C....
19	5DLS	ic50 = 4.4 nM	5CV	C31 H34 N6 O3	CC(C)(CN(C....
20	3TKI	ic50 = 0.05 nM	S25	C20 H23 N7 O2 S	c1cnc(cc1N....
21	2YM5	ic50 = 0.43 uM	YM5	C18 H21 N5 O2	c1cc(cc(c1....
22	4HYH	ic50 = 1 nM	1AM	C22 H22 N6 O3 S	COc1ccc2c(....
23	5OPV	ic50 = 0.1203 uM	A3H	C19 H16 N6	Cc1cccc(c1....
24	5OOT	ic50 = 0.0681 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
25	1NVS	Ki = 15 nM	UCM	C24 H15 N3 O3	c1ccc2c(c1....
26	2YDK	ic50 = 0.007 uM	YDK	C17 H20 N4 O2 S	c1ccc(cc1)....
27	3OT3	ic50 = 0.005 uM	22K	C16 H20 Br N7	Cn1cc(cn1)....
28	2HXQ	ic50 = 144 nM	373	C24 H26 N4 O	c1ccc2c(c1....
29	2QHM	ic50 = 660 nM	7CS	C16 H19 N3 O2	CN1[C@H]2C....
30	2BRH	ic50 = 22 uM	DFW	C20 H15 N3 O3	c1ccc(cc1)....
31	2R0U	ic50 = 1 nM	M54	C25 H22 N4 O2	c1cc(cc(c1....
32	1NVR	Ki = 7.8 nM	STU	C28 H26 N4 O3	C[C@@]12[C....
33	3OT8	ic50 = 0.009 uM	MI5	C19 H22 N8 S	Cc1cc(sn1)....
34	2YM4	ic50 = 1.5 uM	4YM	C21 H22 N6 O3	CCOC(=O)c1....
35	4HYI	ic50 = 2 nM	1AO	C21 H20 N6 O S	c1ccc2c(c1....
36	4RVL	ic50 = 41.7 nM	3XL	C17 H10 N4 O	c1ccc(c(c1....
37	2XF0	ic50 = 30 uM	4UB	C15 H11 N5	c1ccc(cc1)....
38	2YM6	ic50 = 0.88 uM	YM6	C14 H16 N6 O	c1cncc2c1c....
39	6FCK	ic50 = 0.031 uM	D4Z	C20 H22 N4 O	c1ccc(cc1)....
40	4QYG	ic50 = 0.0041 uM	3DW	C22 H21 N5 O2	CN1CCN(CC1....
41	3TKH	ic50 = 47 nM	07S	C23 H27 N7 O2 S	c1cc(cnc1)....
42	2XEZ	ic50 = 1.5 uM	XEZ	C12 H9 N7	c1c[nH]nc1....
43	2HXL	ic50 = 12 nM	422	C23 H24 N6	c1cc2c(cc1....
44	5OQ7	ic50 = 0.8743 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
45	5F4N	ic50 = 2.2 nM	5UY	C17 H19 N7 O3	COC(=O)c1c....
46	2E9N	ic50 = 6.2 nM	76A	C29 H27 N3 O3	c1cc(ccc1c....
47	2YM3	ic50 = 1.2 uM	YM3	C14 H19 N5 O3	CCOC(=O)c1....
48	2YDI	-	YDI	C16 H20 N4 O3 S	CN(C)CCOc1....
49	5OP5	ic50 = 0.4964 uM	3FE	C17 H15 N5 O	c1cc(cc(c1....
50	3NLB	ic50 = 35 nM	5BE	C21 H28 N6 O	Cc1c(c([nH....
51	3JVR	Ki = 1.89 uM	AGX	C16 H13 Cl2 N3 O2	C[C@@H](c1....
52	2WMX	ic50 = 0.86 uM	ZY6	C17 H19 N5 O	c1ccc(cc1)....
53	2C3J	Ki = 0.659 uM	DBQ	C11 H11 N5 O2	c1c[nH]c2c....
54	2YM7	ic50 = 0.13 uM	YM7	C15 H18 N8	c1c(ncnc1N....
55	2X8I	ic50 = 0.19 uM	X8I	C17 H13 N3 O2	CC1=CC2=NN....
56	2YDJ	ic50 = 0.005 uM	YDJ	C17 H19 F N4 O2 S	c1cc(cc(c1....
57	4QYE	ic50 = 1.2 uM	3DL	C17 H12 N2 O3	c1cc(cc(c1....
58	5OP7	-	A1K	C19 H21 Cl N6 O3	CNc1c2c(c[....
59	5OOP	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
60	5OPR	ic50 = 5.8506 uM	A3E	C21 H26 N6 O	CC(C)n1cc(....
61	2BRG	ic50 = 6.1 uM	DFY	C21 H19 N3 O2	CN(CCO)c1c....
62	5OQ5	ic50 = 0.052 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
63	2CGU	ic50 = 13.4 uM	3A3	C17 H13 N O7	c1cc-2c(cc....
64	2WMR	ic50 = 52 uM	ZYR	C10 H10 N2 O S	C1CCc2c(c3....
65	3PA5	ic50 = 2 nM	C73	C17 H19 Cl N4 O2 S	c1cc(ccc1c....
66	2WMV	ic50 = 9.2 uM	ZYV	C10 H14 N6 O	c1[nH]c2c(....
67	5OQ8	ic50 = 4.0577 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
68	2CGX	ic50 = 15.6 uM	3D3	C7 H8 N6 O S	c1nc(c2c(n....
69	4QYF	-	3DV	C17 H13 N3 O3	c1cc(cc(c1....
70	5OPS	ic50 = 1.9827 uM	A3Q	C14 H9 N3 O	c1cc(cc(c1....
71	3JVS	Ki = 0.146 uM	AGY	C22 H22 N4 O4	CC(C)(C)c1....
72	2WMW	ic50 = 0.39 uM	ZYW	C11 H14 Br N5 O	c1c2c(c(cn....
73	2BR1	Ki = 7.2 uM	PFP	C22 H21 N3 O4	COc1ccc(cc....
74	2C3L	Ki = 0.026 uM	IDZ	C14 H10 N4	c1ccc2c(c1....
75	5OP2	ic50 = 0.5543 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
76	2X8E	ic50 = 0.014 uM	X8E	C16 H12 N4 O	CC1=CC2=NN....
77	2X8D	ic50 = 0.8 uM	X8D	C11 H9 N3 O	CC1=CC2=NN....
78	2YEX	ic50 = 0.0001 uM	YEX	C15 H12 N4 O	CC1=CC2=NN....
79	2BRM	Ki = 1.3 uM	DFZ	C20 H18 N4 O	c1ccc(cc1)....
80	1NVQ	Ki = 5.6 nM	UCN	C28 H26 N4 O4	C[C@@]12[C....
81	5OOR	-	STU	C28 H26 N4 O3	C[C@@]12[C....
82	3PA4	ic50 = 3 nM	C72	C19 H19 Cl N4 O S	c1cc(ccc1c....
83	4RVK	ic50 = 13.5 nM	3XK	C19 H13 N5 O	CC(=O)Nc1c....
84	2HOG	ic50 = 0.3 nM	710	C24 H25 N7 O	c1cc2c(cc1....
85	6FC8	ic50 = 0.012 uM	D4Q	C19 H19 F N4 O S	c1cc(cc(c1....

70% Homology Family (86)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 91 families.
1	2YM8	ic50 = 0.013 uM	YM8	C19 H19 Cl N6 O	C[C@H](CN(....
2	5OPU	ic50 = 0.1237 uM	A3K	C15 H12 N4	Cc1cccc(c1....
3	5OP4	ic50 = 0.4476 uM	A0T	C19 H21 F4 N5 O3	CCNc1c(cnc....
4	2CGW	ic50 = 17.3 uM	3C3	C9 H15 N9 O2	CCCn1c(nc(....
5	3F9N	ic50 = 1.3 uM	38M	C29 H35 Cl N4 O2 S	CCCC[C@@H]....
6	4JIK	ic50 = 0.039 uM	1KO	C18 H19 Cl N6 O	c1cc(ccc1c....
7	4QYH	ic50 = 0.0013 uM	3DX	C22 H20 N6	CN1CCN(CC1....
8	2BRB	Ki = 13.7 uM	PFQ	C20 H17 N3 O2	c1ccc(cc1)....
9	3PA3	ic50 = 1 nM	C70	C18 H18 Cl N5 O S	c1cc(ccc1c....
10	5OQ6	ic50 = 0.0828 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
11	6FCF	ic50 = 0.006 uM	D58	C20 H22 N4 O S	C[C@@H]1[C....
12	2YER	ic50 = 0.02 uM	TQ1	C15 H12 N4 O2	c1cc([nH]c....
13	2E9O	ic50 = 20 nM	A58	C25 H27 N3 O2	CC1CCC(CC1....
14	5OPB	ic50 = 0.0577 uM	A1N	C21 H25 N5 O2	C[C@@H]1CN....
15	2WMQ	-	ZYQ	C9 H11 N3 O2 S	CC(=O)Nc1n....
16	2BRO	ic50 = 1.4 uM	DF2	C21 H20 N4 O2	c1ccc(cc1)....
17	2QHN	ic50 = 980 nM	582	C13 H13 N3 O	CCN1c2cccc....
18	4RVM	ic50 = 1 nM	3X7	C23 H21 N5	c1cc(ccc1C....
19	5DLS	ic50 = 4.4 nM	5CV	C31 H34 N6 O3	CC(C)(CN(C....
20	3TKI	ic50 = 0.05 nM	S25	C20 H23 N7 O2 S	c1cnc(cc1N....
21	2YM5	ic50 = 0.43 uM	YM5	C18 H21 N5 O2	c1cc(cc(c1....
22	4HYH	ic50 = 1 nM	1AM	C22 H22 N6 O3 S	COc1ccc2c(....
23	5OPV	ic50 = 0.1203 uM	A3H	C19 H16 N6	Cc1cccc(c1....
24	5OOT	ic50 = 0.0681 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
25	1NVS	Ki = 15 nM	UCM	C24 H15 N3 O3	c1ccc2c(c1....
26	2YDK	ic50 = 0.007 uM	YDK	C17 H20 N4 O2 S	c1ccc(cc1)....
27	3OT3	ic50 = 0.005 uM	22K	C16 H20 Br N7	Cn1cc(cn1)....
28	2HXQ	ic50 = 144 nM	373	C24 H26 N4 O	c1ccc2c(c1....
29	2QHM	ic50 = 660 nM	7CS	C16 H19 N3 O2	CN1[C@H]2C....
30	2BRH	ic50 = 22 uM	DFW	C20 H15 N3 O3	c1ccc(cc1)....
31	2R0U	ic50 = 1 nM	M54	C25 H22 N4 O2	c1cc(cc(c1....
32	1NVR	Ki = 7.8 nM	STU	C28 H26 N4 O3	C[C@@]12[C....
33	3OT8	ic50 = 0.009 uM	MI5	C19 H22 N8 S	Cc1cc(sn1)....
34	2YM4	ic50 = 1.5 uM	4YM	C21 H22 N6 O3	CCOC(=O)c1....
35	4HYI	ic50 = 2 nM	1AO	C21 H20 N6 O S	c1ccc2c(c1....
36	4RVL	ic50 = 41.7 nM	3XL	C17 H10 N4 O	c1ccc(c(c1....
37	2XF0	ic50 = 30 uM	4UB	C15 H11 N5	c1ccc(cc1)....
38	2YM6	ic50 = 0.88 uM	YM6	C14 H16 N6 O	c1cncc2c1c....
39	6FCK	ic50 = 0.031 uM	D4Z	C20 H22 N4 O	c1ccc(cc1)....
40	4QYG	ic50 = 0.0041 uM	3DW	C22 H21 N5 O2	CN1CCN(CC1....
41	3TKH	ic50 = 47 nM	07S	C23 H27 N7 O2 S	c1cc(cnc1)....
42	2XEZ	ic50 = 1.5 uM	XEZ	C12 H9 N7	c1c[nH]nc1....
43	2HXL	ic50 = 12 nM	422	C23 H24 N6	c1cc2c(cc1....
44	5OQ7	ic50 = 0.8743 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
45	5F4N	ic50 = 2.2 nM	5UY	C17 H19 N7 O3	COC(=O)c1c....
46	2E9N	ic50 = 6.2 nM	76A	C29 H27 N3 O3	c1cc(ccc1c....
47	2YM3	ic50 = 1.2 uM	YM3	C14 H19 N5 O3	CCOC(=O)c1....
48	2YDI	-	YDI	C16 H20 N4 O3 S	CN(C)CCOc1....
49	5OP5	ic50 = 0.4964 uM	3FE	C17 H15 N5 O	c1cc(cc(c1....
50	3NLB	ic50 = 35 nM	5BE	C21 H28 N6 O	Cc1c(c([nH....
51	3JVR	Ki = 1.89 uM	AGX	C16 H13 Cl2 N3 O2	C[C@@H](c1....
52	2WMX	ic50 = 0.86 uM	ZY6	C17 H19 N5 O	c1ccc(cc1)....
53	2C3J	Ki = 0.659 uM	DBQ	C11 H11 N5 O2	c1c[nH]c2c....
54	2YM7	ic50 = 0.13 uM	YM7	C15 H18 N8	c1c(ncnc1N....
55	2X8I	ic50 = 0.19 uM	X8I	C17 H13 N3 O2	CC1=CC2=NN....
56	2YDJ	ic50 = 0.005 uM	YDJ	C17 H19 F N4 O2 S	c1cc(cc(c1....
57	4QYE	ic50 = 1.2 uM	3DL	C17 H12 N2 O3	c1cc(cc(c1....
58	5OP7	-	A1K	C19 H21 Cl N6 O3	CNc1c2c(c[....
59	5OOP	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
60	5OPR	ic50 = 5.8506 uM	A3E	C21 H26 N6 O	CC(C)n1cc(....
61	2BRG	ic50 = 6.1 uM	DFY	C21 H19 N3 O2	CN(CCO)c1c....
62	5OQ5	ic50 = 0.052 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
63	2CGU	ic50 = 13.4 uM	3A3	C17 H13 N O7	c1cc-2c(cc....
64	2WMR	ic50 = 52 uM	ZYR	C10 H10 N2 O S	C1CCc2c(c3....
65	3PA5	ic50 = 2 nM	C73	C17 H19 Cl N4 O2 S	c1cc(ccc1c....
66	2WMV	ic50 = 9.2 uM	ZYV	C10 H14 N6 O	c1[nH]c2c(....
67	5OQ8	ic50 = 4.0577 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
68	2CGX	ic50 = 15.6 uM	3D3	C7 H8 N6 O S	c1nc(c2c(n....
69	4QYF	-	3DV	C17 H13 N3 O3	c1cc(cc(c1....
70	5OPS	ic50 = 1.9827 uM	A3Q	C14 H9 N3 O	c1cc(cc(c1....
71	3JVS	Ki = 0.146 uM	AGY	C22 H22 N4 O4	CC(C)(C)c1....
72	2WMW	ic50 = 0.39 uM	ZYW	C11 H14 Br N5 O	c1c2c(c(cn....
73	2BR1	Ki = 7.2 uM	PFP	C22 H21 N3 O4	COc1ccc(cc....
74	2C3L	Ki = 0.026 uM	IDZ	C14 H10 N4	c1ccc2c(c1....
75	5OP2	ic50 = 0.5543 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
76	2X8E	ic50 = 0.014 uM	X8E	C16 H12 N4 O	CC1=CC2=NN....
77	2X8D	ic50 = 0.8 uM	X8D	C11 H9 N3 O	CC1=CC2=NN....
78	2YEX	ic50 = 0.0001 uM	YEX	C15 H12 N4 O	CC1=CC2=NN....
79	2BRM	Ki = 1.3 uM	DFZ	C20 H18 N4 O	c1ccc(cc1)....
80	1NVQ	Ki = 5.6 nM	UCN	C28 H26 N4 O4	C[C@@]12[C....
81	5OOR	-	STU	C28 H26 N4 O3	C[C@@]12[C....
82	3PA4	ic50 = 3 nM	C72	C19 H19 Cl N4 O S	c1cc(ccc1c....
83	4RVK	ic50 = 13.5 nM	3XK	C19 H13 N5 O	CC(=O)Nc1c....
84	2HOG	ic50 = 0.3 nM	710	C24 H25 N7 O	c1cc2c(cc1....
85	6FC8	ic50 = 0.012 uM	D4Q	C19 H19 F N4 O S	c1cc(cc(c1....
86	2HY0	ic50 = 0.65 nM	306	C26 H25 N5 O	c1cc2c(cc1....

50% Homology Family (420)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	3IGO	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
2	3NCG	-	BK1	C19 H19 N5	CC(C)n1c2c....
3	3MWU	-	BK3	C22 H24 N6	c1ccc2c(c1....
4	2XF0	ic50 = 30 uM	4UB	C15 H11 N5	c1ccc(cc1)....
5	2YM6	ic50 = 0.88 uM	YM6	C14 H16 N6 O	c1cncc2c1c....
6	6FCK	ic50 = 0.031 uM	D4Z	C20 H22 N4 O	c1ccc(cc1)....
7	4QYG	ic50 = 0.0041 uM	3DW	C22 H21 N5 O2	CN1CCN(CC1....
8	3TKH	ic50 = 47 nM	07S	C23 H27 N7 O2 S	c1cc(cnc1)....
9	2XEZ	ic50 = 1.5 uM	XEZ	C12 H9 N7	c1c[nH]nc1....
10	2HXL	ic50 = 12 nM	422	C23 H24 N6	c1cc2c(cc1....
11	5OQ7	ic50 = 0.8743 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
12	5F4N	ic50 = 2.2 nM	5UY	C17 H19 N7 O3	COC(=O)c1c....
13	2E9N	ic50 = 6.2 nM	76A	C29 H27 N3 O3	c1cc(ccc1c....
14	2YM3	ic50 = 1.2 uM	YM3	C14 H19 N5 O3	CCOC(=O)c1....
15	2YDI	-	YDI	C16 H20 N4 O3 S	CN(C)CCOc1....
16	5OP5	ic50 = 0.4964 uM	3FE	C17 H15 N5 O	c1cc(cc(c1....
17	3NLB	ic50 = 35 nM	5BE	C21 H28 N6 O	Cc1c(c([nH....
18	3JVR	Ki = 1.89 uM	AGX	C16 H13 Cl2 N3 O2	C[C@@H](c1....
19	2WMX	ic50 = 0.86 uM	ZY6	C17 H19 N5 O	c1ccc(cc1)....
20	2C3J	Ki = 0.659 uM	DBQ	C11 H11 N5 O2	c1c[nH]c2c....
21	2YM7	ic50 = 0.13 uM	YM7	C15 H18 N8	c1c(ncnc1N....
22	2X8I	ic50 = 0.19 uM	X8I	C17 H13 N3 O2	CC1=CC2=NN....
23	2YDJ	ic50 = 0.005 uM	YDJ	C17 H19 F N4 O2 S	c1cc(cc(c1....
24	4QYE	ic50 = 1.2 uM	3DL	C17 H12 N2 O3	c1cc(cc(c1....
25	5OP7	-	A1K	C19 H21 Cl N6 O3	CNc1c2c(c[....
26	5OOP	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
27	5OPR	ic50 = 5.8506 uM	A3E	C21 H26 N6 O	CC(C)n1cc(....
28	2BRG	ic50 = 6.1 uM	DFY	C21 H19 N3 O2	CN(CCO)c1c....
29	5OQ5	ic50 = 0.052 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
30	2CGU	ic50 = 13.4 uM	3A3	C17 H13 N O7	c1cc-2c(cc....
31	2WMR	ic50 = 52 uM	ZYR	C10 H10 N2 O S	C1CCc2c(c3....
32	3PA5	ic50 = 2 nM	C73	C17 H19 Cl N4 O2 S	c1cc(ccc1c....
33	2WMV	ic50 = 9.2 uM	ZYV	C10 H14 N6 O	c1[nH]c2c(....
34	5OQ8	ic50 = 4.0577 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
35	2CGX	ic50 = 15.6 uM	3D3	C7 H8 N6 O S	c1nc(c2c(n....
36	4QYF	-	3DV	C17 H13 N3 O3	c1cc(cc(c1....
37	5OPS	ic50 = 1.9827 uM	A3Q	C14 H9 N3 O	c1cc(cc(c1....
38	3JVS	Ki = 0.146 uM	AGY	C22 H22 N4 O4	CC(C)(C)c1....
39	2WMW	ic50 = 0.39 uM	ZYW	C11 H14 Br N5 O	c1c2c(c(cn....
40	2BR1	Ki = 7.2 uM	PFP	C22 H21 N3 O4	COc1ccc(cc....
41	2C3L	Ki = 0.026 uM	IDZ	C14 H10 N4	c1ccc2c(c1....
42	5OP2	ic50 = 0.5543 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
43	2X8E	ic50 = 0.014 uM	X8E	C16 H12 N4 O	CC1=CC2=NN....
44	2X8D	ic50 = 0.8 uM	X8D	C11 H9 N3 O	CC1=CC2=NN....
45	2YEX	ic50 = 0.0001 uM	YEX	C15 H12 N4 O	CC1=CC2=NN....
46	2BRM	Ki = 1.3 uM	DFZ	C20 H18 N4 O	c1ccc(cc1)....
47	1NVQ	Ki = 5.6 nM	UCN	C28 H26 N4 O4	C[C@@]12[C....
48	5OOR	-	STU	C28 H26 N4 O3	C[C@@]12[C....
49	3PA4	ic50 = 3 nM	C72	C19 H19 Cl N4 O S	c1cc(ccc1c....
50	4RVK	ic50 = 13.5 nM	3XK	C19 H13 N5 O	CC(=O)Nc1c....
51	2HOG	ic50 = 0.3 nM	710	C24 H25 N7 O	c1cc2c(cc1....
52	6FC8	ic50 = 0.012 uM	D4Q	C19 H19 F N4 O S	c1cc(cc(c1....
53	3LFN	Ki = 3160 nM	A27	C23 H21 N3 O2	CCCC(=O)Nc....
54	3PY1	Kd = 37 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
55	2A4L	ic50 = 0.4 uM	RRC	C19 H26 N6 O	CC[C@H](CO....
56	1Y8Y	ic50 = 2 uM	CT7	C13 H11 Cl N4 O2 S	CS(=O)(=O)....
57	6GUH	Kd = 26 nM	FB8	C18 H21 N5 O2 S	Cc1ncc(n1C....
58	1OIR	ic50 = 0.032 uM	HDY	C23 H26 N6 O2	Cc1c(n2ccc....
59	1PXJ	-	CK2	C9 H10 N4 S	Cc1c(sc(n1....
60	2VTO	ic50 = 0.14 uM	LZ8	C17 H13 F N4 O2	c1ccc(cc1)....
61	2BTR	ic50 = 95 nM	U73	C13 H15 N3 O S	CC(C)C1=CN....
62	2VTA	ic50 = 185 uM	LZ1	C7 H6 N2	c1ccc2c(c1....
63	3EZR	-	EZR	C26 H27 N7 O	CN1CCN(CC1....
64	3ULI	ic50 = 0.07 uM	1N3	C21 H25 Br N6 O2	COc1ccc(cc....
65	2DS1	ic50 = 6.4 nM	1CD	C22 H21 N5 O3	C[C@@H]1C[....
66	5FP5	-	1Y6	C7 H5 F O2	c1cc(ccc1C....
67	2VTH	ic50 = 120 uM	LZ2	C10 H9 N O3 S	c1cc2c(ccc....
68	1KE5	ic50 = 560 nM	LS1	C16 H15 N3 O3 S	CNS(=O)(=O....
69	3FZ1	-	B98	C13 H15 N3 O2 S	COc1ccc2c(....
70	1WCC	ic50 = 350 uM	CIG	C4 H4 Cl N3	c1c(nc(cn1....
71	1PXO	Ki = 2 nM	CK7	C14 H12 N6 O2 S	Cc1c(sc(n1....
72	1H00	ic50 = 38 uM	FAP	C21 H23 F2 N5 O2	CN(C)C[C@@....
73	2R3R	-	6SC	C18 H14 Br N5	c1ccc(cc1)....
74	1B39	Kd = 0.12 uM	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
75	3PXF	Kd = 37 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
76	3TI1	-	B49	C22 H27 F N4 O2	CCN(CC)CCN....
77	2R3G	ic50 = 800 nM	SC9	C18 H14 F N5	c1ccc(c(c1....
78	2C69	ic50 = 26 uM	CT8	C17 H14 Br N6	c1cc(cc(c1....
79	2VTM	ic50 ~ 1 mM	LZM	C7 H4 N4	c1cnc2c(cn....
80	4ERW	-	STU	C28 H26 N4 O3	C[C@@]12[C....
81	1E1V	Ki = 12 uM	CMG	C12 H17 N5 O	c1[nH]c2c(....
82	2VV9	ic50 = 0.017 uM	IM9	C23 H29 N7 O2	Cc1ncc(n1C....
83	5IEV	-	R0N	C18 H23 F3 N4 O3 S	C[C@H]([C@....
84	4D1X	-	ESJ	C11 H8 N2 O3 S2	c1cc2c(cc1....
85	5MHQ	-	8QT	C19 H27 N7 O	CC[C@@H]([....
86	2BTS	ic50 = 20 nM	U32	C12 H15 N3 O2 S2	CC(C)c1cnc....
87	1URW	ic50 < 0.003 uM	I1P	C21 H24 N8 O2 S	CN(C)CCCNS....
88	5FP6	-	MFZ	C11 H7 Cl2 N O	c1cc(c2c(c....
89	1CKP	-	PVB	C20 H25 Cl N6 O3	CC(C)[C@H]....
90	1KE6	ic50 = 5.7 nM	LS2	C17 H15 N5 O3 S2	CNS(=O)(=O....
91	2C6K	ic50 = 0.73 uM	DT2	C17 H21 N7 O2 S	c1cc(ccc1N....
92	2R3Q	-	5SC	C19 H16 Br N5 O	Cc1ccccc1c....
93	1OIT	ic50 < 0.003 uM	HDT	C17 H14 N6 O2 S	c1ccn2c(c1....
94	3NS9	ic50 = 0.003 uM	NS9	C20 H27 N5 O3	CC(C)c1cnn....
95	1H01	ic50 = 22 uM	FAL	C21 H23 Cl2 N5 O2	CN(C)C[C@H....
96	2EXM	-	ZIP	C10 H13 N5	CC(=CCNc1c....
97	4BGH	ic50 = 4 nM	3I6	C13 H16 Br N5 O3 S	C[C@H](CO)....
98	2R3F	ic50 = 500 nM	SC8	C18 H13 Cl2 N5	c1cc(c(c(c....
99	1GII	-	1PU	C17 H16 N4 O2	c1ccnc(c1)....
100	2R64	ic50 = 0.03 uM	740	C23 H27 N5 O3 S	c1cc(ccc1C....
101	5A14	-	LQ5	C24 H26 F3 N7 O2	CN1CCN(CC1....
102	2C6L	ic50 = 0.27 uM	DT4	C17 H22 N8 O2 S	c1cc(ccc1N....
103	2W06	-	FRV	C18 H20 N6 O2 S	Cc1ncc(n1C....
104	4EZ7	-	STU	C28 H26 N4 O3	C[C@@]12[C....
105	5D1J	ic50 = 48 nM	56H	C17 H24 N4 O2 S2	CC(C)(C)c1....
106	5IEY	-	6AE	C14 H19 N5 O3 S	C[C@H]([C@....
107	2VTT	ic50 = 0.044 uM	LZD	C16 H17 F2 N5 O2	c1cc(c(c(c....
108	2VU3	ic50 = 0.047 uM	LZE	C16 H17 Cl2 N5 O2	c1cc(c(c(c....
109	2B54	-	D05	C20 H15 Cl3 N4 O3	CCc1c2c(n(....
110	1GZ8	-	MBP	C10 H13 N5 O2	CC(C)C(=O)....
111	3PY0	ic50 = 0.13 uM	SU9	C13 H11 N3 O2	COc1ccc2c(....
112	2VTR	ic50 = 1.5 uM	LZB	C10 H10 Cl N5	CC(C)Nc1cc....
113	1E1X	Ki = 1.3 uM	NW1	C11 H17 N5 O2	C1CCC(CC1)....
114	3UNJ	ic50 = 11 uM	0BX	C17 H14 N4 O2	c1ccc(cc1)....
115	2A0C	-	CK9	C19 H26 N6 O2	CC[C@H](CO....
116	3TIY	-	TIY	C11 H8 O5	c1c2c(c(c(....
117	2R3I	ic50 = 1000 nM	SCF	C18 H14 F N5	c1ccc(c(c1....
118	1VYZ	ic50 = 290 nM	N5B	C13 H13 N3 O	c1ccc(cc1)....
119	3WBL	ic50 = 23 uM	PDY	C20 H26 N6 O	CCOc1ccc(c....
120	4RJ3	ic50 = 93 nM	3QS	C22 H28 N6 O	COC1CCN(CC....
121	2VTN	ic50 = 0.85 uM	LZ7	C12 H11 F N4 O2	CC(=O)Nc1c....
122	1AQ1	-	STU	C28 H26 N4 O3	C[C@@]12[C....
123	2C6M	ic50 = 0.35 uM	DT5	C17 H20 N6 O3 S	c1cc(ccc1N....
124	2R3L	ic50 = 100 nM	SCW	C18 H14 Br N5	c1ccc(cc1)....
125	1H08	-	BYP BWP	n/a	n/a
126	1B38	Kd = 0.254 uM	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
127	2B52	ic50 = 8 nM	D42	C21 H23 N7 O2 S	Cc1c(sc(n1....
128	1PXL	-	CK4	C16 H13 F3 N4 S	Cc1c(sc(n1....
129	3S2P	ic50 = 0.068 uM	PMU	C17 H22 N4 O3	CC(C)c1cc(....
130	2R3O	ic50 = 600 nM	2SC	C19 H17 N5 O	c1ccc(cc1)....
131	3IGG	ic50 = 95 nM	EFQ	C16 H19 N3 O3	COc1ccc(cc....
132	1R78	ic50 = 3 nM	FMD	C20 H20 F N3 O4	C[C@H]([C@....
133	2FVD	Ki = 0.003 uM	LIA	C18 H21 F2 N5 O4 S	COc1ccc(c(....
134	2VTL	ic50 = 97 uM	LZ5	C10 H9 N3 O	c1ccc(cc1)....
135	1KE9	ic50 = 660 nM	LS5	C16 H15 N5 O3 S	c1ccc2c(c1....
136	1PYE	ic50 = 0.32 uM	PM1	C21 H13 F2 N3 O2	c1ccc(cc1)....
137	4EZ3	-	0S0	C11 H10 N4 O4 S	c1cc(ccc1/....
138	1H07	ic50 = 3 uM	MFP	C24 H27 Br N6 O2	Cc1ccc(c(c....
139	2B53	ic50 = 0.6 uM	D23	C19 H19 F3 N4	CC(C)(C)Nc....
140	6GUK	Kd = 725 nM	FC8	C19 H24 Cl N7	CCn1cnc2c1....
141	2DUV	ic50 = 0.087 uM	371	C19 H17 N O7 S	Cc1cc2c(c(....
142	4D1Z	-	WG8	C13 H10 N2 O3 S	c1cc2ccc(n....
143	4ACM	Ki = 210 nM	7YG	C20 H23 N7 O3 S	CN(C)CCNS(....
144	2C5Y	ic50 = 0.25 uM	MTW	C19 H15 N7 O2	c1cc(cc(c1....
145	2R3K	ic50 = 100 nM	SCQ	C18 H14 Br N5	c1ccc(cc1)....
146	2V0D	-	C53	C9 H7 N3 O S	[H]/N=C1/N....
147	2W1H	ic50 = 0.052 uM	L0F	C17 H13 N5 O	c1ccc(cc1)....
148	1Y91	ic50 = 0.059 uM	CT9	C23 H33 N7 O2 S	CC(C)c1cnn....
149	4FII	-	ARG PRO LYS PRO LEU VAL ASP PRO	n/a	n/a
150	4NJD	ic50 = 0.79 uM	NJD	C21 H20 N8 O	COc1nc(nc(....
151	4JDK	-	ARG ARG ARG ARG SER TRP TYR	n/a	n/a
152	5XVG	Ki = 0.009 uM	8FX	C20 H22 Cl N7 O	C[C@@H]1CN....
153	2ZV2	-	609	C19 H10 N2 O3	c1ccc2c(c1....
154	4ONA	ic50 = 0.002 uM	UW1	C19 H23 N5 O2	CCOc1ccc2c....
155	4JBV	ic50 = 0.003 uM	V68	C26 H32 N6 O	CC(C)COc1c....
156	3NYV	-	DTQ	C16 H15 N3 O3	COc1cc2c(c....
157	3T3U	Ki = 0.0025 uM	BK6	C22 H24 N6 O	COc1ccc2cc....
158	3KU2	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
159	4M84	ic50 = 0.049 uM	21E	C17 H19 N5 O	CC(C)(C)n1....
160	3HX4	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
161	3UPX	Ki = 0.0075 uM	B6A	C20 H22 N4 O	c1ccc(cc1)....
162	3SXF	Ki = 0.0025 uM	BK5	C20 H21 N5 O	CCOc1ccc2c....
163	3T3V	Ki = 0.003 uM	BK4	C19 H19 N5 O	CC(C)n1c2c....
164	3I7B	ic50 = 0.066 uM	BK1	C19 H19 N5	CC(C)n1c2c....
165	3V5P	Ki = 0.011 uM	C88	C19 H24 N6 O	Cc1cc(ccc1....
166	3V51	-	I76	C25 H22 Cl N5 O	CC(C)n1c2c....
167	3UPZ	-	B5A	C11 H16 N6	c1c2c(ncnc....
168	3I7C	ic50 = 0.018 uM	BK2	C19 H19 N5	CC(C)(C)n1....
169	3V5T	-	UW9	C24 H30 N6 O	CCOc1ccc2c....
170	3N51	-	BK3	C22 H24 N6	c1ccc2c(c1....
171	5OTO	-	AQW	C24 H23 Cl2 N3	CCc1ccccc1....
172	3AT4	Kd = 2.26 nM	CCK	C20 H20 N6 O2	CC(C)Nc1cc....
173	3OWJ	Ki = 0.86 uM	1EL	C17 H14 N2 O2	Cc1c2c(c(c....
174	6EII	-	B5W	C22 H23 Cl N	c1ccc(cc1)....
175	5CU0	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
176	5H8E	ic50 < 0.003 uM	5Y3	C21 H25 N9 O	CC(=O)Nc1c....
177	5OWH	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
178	3WAR	-	NIO	C6 H5 N O2	c1cc(cnc1)....
179	5MOE	Kd = 500 uM	OQC	C11 H10 Cl N O	c1cc(c(cc1....
180	5OUE	-	AVZ	C18 H19 Cl N3	c1ccc(cc1)....
181	5MOD	Kd = 300 uM	86L	C10 H14 Cl N O	CC(C)Oc1cc....
182	5OWL	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
183	5CU3	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
184	5OTR	-	AU8	C13 H12 Cl2 N	c1ccc(cc1)....
185	4KWP	Ki = 0.04 uM	EXX	C12 H10 Br4 N2 O3	c1nc2c(n1[....
186	5OSL	-	A9K	C13 H12 Cl N O	c1ccc(c(c1....
187	5N9N	Ki = 0.4 nM	KC5	C20 H15 Cl2 N O4	COc1ccc(cc....
188	5CSP	Kd = 58 uM	54G	C8 H8 O3	Cc1ccc(c(c....
189	5CTP	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
190	5MOW	-	BR9	C5 H6 Br N3	c1c(cnc(c1....
191	4UB7	Ki = 2.5 nM	3G5	C16 H8 Br2 O5	c1cc(ccc1C....
192	5MMF	-	JMB	C16 H19 Cl N	CCC[NH2+]C....
193	5OTH	-	AQ8	C25 H26 Cl N3 O	CCc1ccccc1....
194	1PJK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
195	3NSZ	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
196	5OTI	-	AOK	C25 H26 Cl N3	CCc1ccccc1....
197	3AXW	-	TID	C9 H7 N3 O2 S	c1cc(ccc1c....
198	5MO6	-	KXZ	C19 H21 Cl N2 O3	c1ccc(cc1)....
199	2PVR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
200	3C13	-	EMO	C15 H10 O5	Cc1cc2c(c(....
201	5CS6	Kd = 630 uM	K82	C10 H14 Cl N O	CCCOc1ccc(....
202	3PE2	Ki = 0.175 nM	E1B	C20 H12 N4 O2	C#Cc1cccc(....
203	5CT0	-	54P	C16 H18 Cl N O	c1ccc(cc1)....
204	5CU6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
205	5M4C	-	7EY	C16 H14 N2 O2 S2	Cc1ccc(cc1....
206	5MO7	-	YRA	C16 H17 Cl N2 O	c1ccc(cc1)....
207	5N9L	Ki = 15 nM	8QH	C20 H15 Cl2 N O3	Cc1ccc(cc1....
208	5OT5	-	AWK	C25 H26 Cl N3	CCc1ccccc1....
209	3OWK	ic50 = 1.5 uM	18E	C16 H11 Cl N2 O	Cc1cnc(c2c....
210	5MMR	-	H83	C17 H21 Cl N2	c1ccc(cc1)....
211	5MPJ	-	J2P	C15 H17 Cl N	CC[NH2+]Cc....
212	5OQU	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
213	6GIH	-	EZN	C15 H13 Cl N2	c1cc(c2cc[....
214	5CSV	-	GAB	C7 H7 N O2	c1cc(cc(c1....
215	5MOT	-	HBD	C7 H7 N O2	c1cc(ccc1C....
216	3R0T	ic50 = 0.91 nM	FU9	C22 H16 F3 N5 O2	c1cc(cc(c1....
217	3PE1	Ki = 0.38 nM	3NG	C19 H12 Cl N3 O2	c1cc(cc(c1....
218	3JUH	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
219	5CLP	-	42J	C8 H9 Cl2 N	c1cc(c(cc1....
220	5ORH	Kd = 41 uM	A4N	C14 H14 Cl N	Cc1ccccc1c....
221	3H30	Ki = 29.2 uM	RFZ	C12 H12 Cl2 N2 O4	c1c2c(cc(c....
222	2ZJW	ic50 = 0.04 uM	REF	C14 H6 O8	c1c2c-3c(c....
223	5OSZ	-	AHK	C24 H25 Cl N3	CCc1ccccc1....
224	4GRB	ic50 = 17 nM	0XG	C19 H18 N4 O4 S	CN(C)C(=O)....
225	5OT6	-	AJK	C19 H20 Cl N2	c1ccc(cc1)....
226	6EHK	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
227	3MB7	ic50 = 200 nM	14I	C16 H8 O6	c1cc2c(cc(....
228	5OS8	-	J27	C14 H14 Cl F N	Cc1cc(ccc1....
229	5OTY	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
230	5OTD	-	AOW	C24 H24 Cl N4 O2	CCc1ccccc1....
231	6GMD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
232	5CVF	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
233	5CX9	-	551	C20 H23 Cl N2 O3	COC(=O)CC(....
234	5OUL	-	AWE	C13 H11 Cl F N	c1cc(cc(c1....
235	3SHE	-	I85	C24 H22 F3 N5 O2	c1cc(cc(c1....
236	5IZJ	-	6J9	C10 H13 N5	c1c[nH]c2c....
237	3AG9	Ki = 9 nM	A02	C40 H70 N18 O9	[H]/N=C(N)....
238	5IZF	Kd = 1.7 nM	6J9 AZ1 DAR ACA DAR NH2	n/a	n/a
239	2VZ6	-	FEF	C20 H19 N3 O4	c1ccc2c(c1....
240	2Z7R	ic50 = 3 nM	STU	C28 H26 N4 O3	C[C@@]12[C....
241	4J8M	ic50 = 48 nM	CJ5	C26 H25 F3 N8 O	c1cc(cc(c1....
242	5ORO	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
243	5OS4	Kd = 1665 uM	A8H	C14 H15 N O2	c1ccc(cc1)....
244	6HJJ	ic50 = 1.7 uM	G7T	C26 H24 F4 N6 O2	Cc1cc(ccc1....
245	5ORS	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
246	5ORL	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
247	5DR9	-	5E2	C16 H9 Br Cl N O2	c1cc(cc(c1....
248	4DEA	ic50 = 256 nM	NHI	C18 H14 N4 O4	c1cc(ccc1C....
249	5DN3	Kd = 3.77 uM	5DN	C16 H9 Br F N O2	c1cc(cc(c1....
250	5ORP	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
251	4DEE	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
252	5OSE	Kd = 681 uM	A98	C6 H9 N3 O2 S2	CCSc1nnc(s....
253	5DNR	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
254	3UOD	Kd = 49 nM	0C3	C18 H13 F3 N4 O2	c1ccc(c(c1....
255	3EFW	-	AK8	C25 H21 F3 N6 O2	Cc1cc(ccc1....
256	5DT0	-	SKE	C15 H12 F2 N6 O3 S	c1cc(c(c(c....
257	3UO4	Kd = 299 nM	0C0	C23 H18 N4 O2	c1ccc(cc1)....
258	3UP2	Kd = 40 nM	0C8	C18 H13 F3 N4 O3	c1ccc(c(c1....
259	5ORX	ic50 = 308 uM	A6H	C11 H8 Cl2 N2 O	c1cc(c(c(c....
260	5ORN	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
261	5OS5	ic50 = 108 uM	A8K	C12 H10 O2 S	c1cc(ccc1O....
262	5DR2	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
263	3DJ5	-	AK5	C21 H20 Br N5 O3 S	COc1ccc(cc....
264	3UOL	ic50 = 3.1 nM	0C7	C17 H13 Cl N8	c1ccc(c(c1....
265	3D14	ic50 = 22 nM	AK1	C19 H15 F3 N6 O S2	c1cc(cc(c1....
266	5OSD	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
267	5OS2	Kd = 1821 uM	A7K	C13 H21 N2 O	c1ccc(c(c1....
268	4BN1	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
269	2NP8	ic50 = 42 nM	CC3	C21 H18 F3 N5 O	c1cc(cc(c1....
270	5ORR	ic50 = 899 uM	A5Q	C9 H6 F3 N3 S	c1cc(ccc1c....
271	4JBQ	-	VX6	C23 H28 N8 O S	Cc1cc([nH]....
272	5OS3	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
273	5DRD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
274	5DPV	-	SKE	C15 H12 F2 N6 O3 S	c1cc(c(c(c....
275	5ORZ	ic50 = 245 uM	A6W	C10 H9 N O2 S2	COC(=O)c1c....
276	4UYN	ic50 = 2 nM	Y3M	C25 H22 N4 O4 S	CCOC(=O)c1....
277	5DT3	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
278	2WTV	Ki = 1.8 nM	ZZL	C25 H15 Cl F2 N4 O2	c1cc(c(c(c....
279	6HJK	ic50 = 25 nM	G7W	C25 H20 F4 N6 O2	CC(C)n1c2c....
280	3O50	-	LJE	C24 H17 F3 N4 O2	Cc1cc(ccc1....
281	2J4Z	ic50 = 65 nM	626	C23 H24 N6 O2 S	CN1CCN(CC1....
282	3LAU	ic50 = 0.044 uM	OFI	C17 H17 N3 O2	CCCC(=O)Nc....
283	3DAJ	ic50 = 2.9 uM	FXG	C22 H29 N7 O2	CCCCNC(=O)....
284	4JBO	ic50 = 24 nM	WPH	C31 H32 N6 O3	CN(C)CCOc1....
285	5ORW	Kd = 796 uM	A6E	C13 H16 F N O2 S	c1cc(ccc1O....
286	2C6D	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
287	5OS0	Kd = 2792 uM	A6Z	C12 H15 Cl N3	c1cc(cc(c1....
288	3K5U	ic50 = 309 nM	PFQ	C20 H17 N3 O2	c1ccc(cc1)....
289	4KS7	-	X4Z	C25 H28 N8 O S	Cc1nc2ccsc....
290	4DGN	ic50 = 0.35 uM	LU2	C15 H10 O6	c1cc(c(cc1....
291	1M2Q	-	MNX	C13 H7 N O6	c1cc(c2c(c....
292	2OXY	-	K17	C7 H2 Br4 N2	c1[nH]c2c(....
293	1M2R	-	MNY	C14 H10 N2 O4	c1cc(c2c(c....
294	3KXN	-	K8X	C7 H2 I4 N2	c1[nH]c2c(....
295	1ZOE	Ki = 0.04 uM	K25	C9 H7 Br4 N3	CN(C)c1[nH....
296	2PVL	Ki = 0.024 uM	P55	C18 H20 N8	CCN1CCN(CC....
297	1LP4	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
298	2PVN	Ki = 0.00035 uM	P63	C20 H16 N8 O	CC(=O)Nc1c....
299	3KXG	-	K6X	C7 H Br5 N2	c12c(c(c(c....
300	3BE9	Ki = 24 nM	P04	C19 H21 N7 O	c1cc2cc(c1....
301	2OXX	-	K22	C7 H2 Br4 N2 S	c12c(c(c(c....
302	3KXM	-	K74	C11 H9 Br4 N3 O S	CNC(=O)CSc....
303	1LR4	-	BEN	C7 H8 N2	[H]/N=C(c1....
304	1OM1	Ki = 0.17 uM	IQA	C17 H12 N2 O3	c1ccc2c(c1....
305	1ZOH	Ki = 0.1 uM	K44	C10 H7 Br4 N3	C[N@@]1CCn....
306	2PVK	Ki = 0.008 uM	P45	C19 H14 Cl N7	c1ccc(cc1)....
307	1DAY	-	GNP	C10 H17 N6 O13 P3	c1nc2c(n1[....
308	3EH9	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
309	1IG1	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
310	5AUW	ic50 = 8.9 uM	QUE	C15 H10 O7	c1cc(c(cc1....
311	5AV2	-	KMP	C15 H10 O6	c1cc(ccc1C....
312	5AUU	ic50 = 21 uM	LU2	C15 H10 O6	c1cc(c(cc1....
313	3EHA	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
314	5AV3	-	KMP	C15 H10 O6	c1cc(ccc1C....
315	5AUT	Kd = 6.7 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
316	5AV0	ic50 = 280 uM	47X	C15 H10 O5	c1cc(c(cc1....
317	1JKK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
318	3F5U	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
319	5AV4	-	GEN	C15 H10 O5	c1cc(ccc1C....
320	5AUX	ic50 = 10 uM	KMP	C15 H10 O6	c1cc(ccc1C....
321	5AUV	ic50 = 31 uM	AGI	C15 H10 O5	c1cc(ccc1C....
322	2XK6	-	EQH	C18 H21 N3 O2 S	c1csc(c1C2....
323	2W5A	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
324	5M55	ic50 = 0.24 uM	7GG	C17 H20 N6	CCN(CC)/C=....
325	2XNM	ic50 = 0.16 uM	WGZ	C27 H27 F3 N4 O3 S	C[C@H](c1c....
326	2XKF	ic50 = 0.87 uM	BX1	C19 H24 N4 O5	COc1cc(cc(....
327	2JAV	ic50 ~ 8 uM	5Z5	C17 H16 Cl N3 O2	Cc1c([nH]c....
328	5M53	ic50 = 0.62 uM	7GJ	C21 H26 N6 O2	CN(C)C(=O)....
329	2XK8	ic50 = 2.4 uM	5R1	C21 H21 N3 O6	COc1cc(ccc....
330	2WQO	-	VGK	C21 H20 N2 O5	COc1cc(cc(....
331	2XKE	ic50 = 4.2 uM	WI2	C17 H20 N4 O3	COc1cccc(c....
332	2XNN	-	430	C21 H16 F3 N3 O2 S	C[C@H](c1c....
333	2XK7	ic50 = 1.5 uM	30E	C21 H28 N4 O5	CC[C@H]1C[....
334	1Z5M	ic50 = 30 nM	LI8	C23 H31 Br N8 O3	CC(C)(C(=O....
335	5HKM	ic50 = 0.013 uM	61Y	C16 H15 N7	CCc1cc(nc(....
336	3QD0	ic50 = 0.00000001 M	3Q4	C24 H26 N8 O	C[C@@H]1CC....
337	3ORZ	-	BI4	C27 H26 N4 O2	C[N@]1CCC[....
338	5LVN	Kd = 20 uM	ADN	C10 H13 N5 O4	c1nc(c2c(n....
339	2XCH	ic50 = 374 nM	CKG	C22 H25 N7 O	c1c2c(nc(n....
340	4AW0	-	MJF	C18 H15 Cl O5	c1ccc(cc1)....
341	3OTU	-	BI4	C27 H26 N4 O2	C[N@]1CCC[....
342	3QCX	ic50 = 0.00000001 M	3Q2	C16 H19 N7 O	C[C@@H]1CO....
343	1UU3	ic50 = 0.75 uM	LY4	C28 H28 N4 O3	CN(C)C[C@@....
344	5LVL	Kd = 1.25 uM	537	C14 H8 N2 O	c1ccc2c(c1....
345	3QC4	ic50 = 0.002 uM	MP7	C28 H22 F2 N4 O4	c1ccc(cc1)....
346	3QCY	ic50 = 0.00000001 M	3Q3	C22 H22 N8 O2	c1ccc(cc1)....
347	1UU8	ic50 = 9 uM	BI1	C25 H24 N4 O2	CN(C)CCCn1....
348	4CT1	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
349	4A07	-	AZ7	C17 H13 Cl3 N2 O2	c1cc(ccc1[....
350	2X39	ic50 = 30 nM	X39	C19 H21 Cl N6 O	c1cc(ccc1C....
351	3E87	-	GLY ARG PRO ARG THR THR SER PHE ALA GLU	n/a	n/a
352	4QNA	ic50 = 0.023 uM	X11	C9 H9 N5 O	c1ccc(c(c1....
353	4QMO	ic50 = 0.019 uM	34L	C13 H8 N4 O S	c1cc2c(c3c....
354	4QMW	ic50 = 0.086 uM	KS1	C17 H17 N7	c1c[nH]c2c....
355	3A7H	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
356	4QML	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
357	4QO9	ic50 = 0.16 uM	627	C26 H30 N6 O3	CN1CCN(CC1....
358	4QMQ	ic50 = 0.26 uM	34U	C24 H27 N5 O2	COCCOc1ccc....
359	4EL9	-	AFE	C21 H20 O10	C[C@H]1[C@....
360	5D9L	ic50 = 0.024 uM	583	C15 H12 N2 O2	c1cc(ccc1c....
361	2XK9	ic50 = 0.03 nM	XK9	C18 H17 N7 O4	C/C(=NNC(=....
362	2YCS	ic50 = 1.36 nM	NXP	C18 H18 N6 O	C/C(=NNC(=....
363	2WTI	ic50 = 0.092 uM	WTI	C18 H15 N3 O3 S	c1cc(ccc1c....
364	2YIR	ic50 = 0.17 nM	YIR	C20 H19 N7 O3	[H]/N=C(N)....
365	2XBJ	ic50 = 0.86 uM	XBJ	C23 H27 F N4 O4	CC(C)([C@@....
366	2XM9	ic50 = 0.009 uM	LWH	C21 H20 N6 O	c1ccc2c(c1....
367	2YIQ	ic50 = 12.67 nM	YIQ	C20 H19 N7 O	C/C(=NNC(=....
368	2CN5	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
369	3HZT	-	J60	C22 H27 Cl N4 O2	CCN(CC)CCN....
370	4FG8	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
371	5L2S	-	6ZV	C27 H32 F2 N8	CCN1CCN(CC....
372	4AUA	ic50 = 7.2 uM	4AU	C12 H9 N3 O	c1ccc2c(c1....
373	5K00	ic50 = 7.1 nM	6PV	C32 H34 N6 O4	COc1cccc(c....
374	5MAG	-	7KC	C25 H30 N8 O S	Cc1nc2ccsc....
375	5IHC	ic50 = 0.013 uM	6BB	C20 H21 F N4 O	c1ccc(c(c1....
376	6BUU	-	GLY ARG PRO ARG THR THR ZXW PHE ALA GLU	n/a	n/a
377	3QKM	ic50 = 0.038 uM	SM9	C31 H43 N5 O4 S	CCOCCN(C[C....
378	3CQU	ic50 = 151 nM	CQU	C15 H13 N7	Cc1[nH]c(n....
379	2WEI	ic50 = 3.4 nM	VGG	C17 H21 N5	Cc1cccc(c1....
380	3C0G	-	3AM	C10 H14 N5 O7 P	c1nc(c2c(n....
381	3MFR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
382	4OTI	ic50 = 43 nM	MI1	C16 H20 N6 O	C[C@@H]1CC....
383	3OFM	-	4B0	C9 H7 Br4 N3 O	C(Cn1c2c(c....
384	5YF9	-	NIO	C6 H5 N O2	c1cc(cnc1)....
385	5ONI	-	9YE	C23 H25 N O3	CC(C)n1c2c....
386	3WF7	ic50 = 206 nM	FS9	C18 H17 F3 N6 O	c1cc(cc(c1....
387	4L3J	-	5FI	C19 H21 F3 N6	CCc1cncnc1....
388	3WF6	ic50 = 33 nM	FZ9	C18 H16 N6	c1ccc2c(c1....
389	4AU8	ic50 = 551 nM	Z3R	C11 H8 N2 O2 S3	c1ccc2c(c1....
390	6B16	Ki = 32 nM	C7Y	C19 H20 N8	C[C@@H](c1....
391	5DFP	Ki = 22 nM	59U	C28 H32 Cl N7 O	CCN1c2c(cn....
392	3FXZ	ic50 = 130 nM	FLL	C30 H18 Cl F N5 O4 Ru	c1ccc(cc1)....
393	5IME	Ki = 4.6 nM	6BZ	C22 H22 Cl N7 O2	CC1=NC=CN(....
394	4ZY6	Ki = 5 nM	4T6	C18 H17 Cl N8	c1cc2c(c(c....
395	3Q53	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
396	4EQC	ic50 = 0.008 uM	XR1	C29 H28 Cl N7 O S	CCN1c2c(cn....
397	5JZJ	-	AN2	C10 H16 N6 O9 P2	c1nc(c2c(n....
398	5AX9	ic50 = 8 nM	4KT	C24 H24 N4 O3	COc1ccc(cc....
399	2J7T	-	274	C28 H30 Cl N5 O4 S	Cc1c([nH]c....
400	4JQE	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
401	4MWH	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
402	4LFI	-	GNP	C10 H17 N6 O13 P3	c1nc2c(n1[....
403	3GGF	-	GVD	C22 H19 N7	c1ccc2c(c1....
404	4U44	ic50 = 0.008 uM	3D9	C17 H13 N5	c1ccc(cc1)....
405	3DAK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
406	1QL6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
407	1PHK	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
408	3M2W	ic50 < 0.003 uM	L8I	C23 H21 F N4 O	CN1CC2(C1)....
409	3BHY	-	7CP	C18 H18 Cl2 N4 O	Cn1c2c(ccc....
410	2J90	-	IZA	C18 H16 F N3 O	CC(C)(C)c1....
411	5VJA	-	DUK	C14 H12 Cl N5 O2 S	C[C@H](C(=....
412	5A6N	ic50 = 2.1 uM	U7E	C7 H7 N5 O2 S	c1cc(cc(c1....
413	6CMJ	ic50 = 5 nM	F6J	C24 H22 N2 O2	CC(C)Cc1cc....
414	2VN9	-	GVD	C22 H19 N7	c1ccc2c(c1....
415	4EJN	ic50 = 0.005 uM	0R4	C33 H26 F N7 O2	CC(=O)Nc1c....
416	4WNO	ic50 = 160 nM	3RF	C20 H19 N7	c1ccc2c(c1....
417	4WNP	ic50 = 8 nM	3RJ	C22 H20 N8	c1ccc2c(c1....
418	5CI7	ic50 = 120 nM	51W	C18 H24 I N7 O	c1cc(cc(c1....
419	2V7O	-	DRN	C25 H23 N5 O2 S	[H]/N=C(/N....
420	3AQV	-	TAK	C24 H25 N5 O	c1cc(ccc1c....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: 5BE; Similar ligands found: 1

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	5BE	1	1

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

Pocket No.: 1; Query (leader) PDB : 3TKI; Ligand: S25; Similar sites found with APoc: 46

This union binding pocket(no: 1) in the query (biounit: 3tki.bio1) has 50 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4O1P	ANP	17.9567
2	3PTG	932	28.7926
3	2H8H	H8H	28.7926
4	3BU5	ATP	29.085
5	4UX9	ANP	29.4118
6	2B9J	ADP	30.3406
7	2B9I	ADP	30.3406
8	4IDT	T28	30.6502
9	3GC0	AMP	30.9598
10	5WNL	STU	31.2694
11	3RI1	3RH	31.3099
12	2WU6	DKI	31.5789
13	3GQI	ACP	31.5789
14	6FYL	3NG	31.8885
15	5WO4	B7V	32.1192
16	5Y86	HRM	32.1981
17	6FYV	3NG	32.8173
18	5X8I	SQZ	32.8173
19	4E1Z	0MX	32.9897
20	5ZTN	CUR	33.4365
21	4AUA	4AU	34.202
22	4BCM	T7Z	34.5515
23	4CFU	2WC	34.6535
24	3SRV	S19	34.657
25	4BCN	T9N	34.6667
26	6GUE	FB8	34.7682
27	4AU8	Z3R	34.7973
28	4YMJ	4EJ	35.5263
29	3O0G	3O0	35.6164
30	1UNH	IXM	35.6164
31	4DC2	ADE	36.2229
32	5LI1	ANP	36.2229
33	1BYG	STU	36.3309
34	2F57	23D	38.8013
35	4NM5	ADP	39.0093
36	3F7Z	34O	39.0093
37	3ZRM	ZRM	39.0093
38	4BHN	BH9	40.5573
39	3HZT	J60	43.0341
40	2V7O	DRN	43.6533
41	6CMJ	F6J	43.9252
42	5HQ0	LZ9	44.702
43	2A19	ANP	44.7183
44	2VZ6	FEF	45.0479
45	2VN9	GVD	46.5116
46	2ZV2	609	47.3154

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