Binding MOAD - The Mother of All Databases

Navigate: Expand All | Collapse All; Receptor | Ligand | View in 3D; Family: 90% | 70% | 50% | site
External Links: |
Download: Structure Biounit | Ligand Information; PDB : .ZIP | .CSV; Family 90% : .ZIP | .CSV; Class : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4J1P	1.08 Å	NON-ENZYME: OTHER	X-RAY CRYSTAL STRUCTURE OF BROMODOMAIN 2 OF HUMAN BRD2 IN CO RVX208 TO 1.08 A RESOLUTION	HOMO SAPIENS	BRD2 BROMODOMAIN SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.:	RVX-208, AN INDUCER OF APOA-I IN HUMANS, IS A BET BROMODOMAIN ANTAGONIST. PLOS ONE V. 8 83190 2013

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
1K0	A:501;	Valid;	none;	Kd = 0.206 uM		370.399	C20 H22 N2 O5	Cc1cc...
EDO	A:502;	Invalid;	none;	submit data		62.068	C2 H6 O2	C(CO)...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
6MOA	1.27 Å	NON-ENZYME: OTHER	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH 4-(2-CY 7-(6-METHYLQUINOLIN-5-YL)-1H-BENZO[D]IMIDAZOL-5-YL)-3,5- D IMETHYLISOXAZOLE INHIBITOR	HOMO SAPIENS	INHIBITOR EPIGENETIC READER BROMODOMAIN TRANSCRIPTION- TRANSCRIPTION INHIBITOR COMPLEX
Ref.:	STRUCTURE-GUIDED DISCOVERY OF A NOVEL, POTENT, AND BIOAVAILABLE 3,5-DIMETHYLISOXAZOLE ARYL-BENZIMIDAZO BROMODOMAIN INHIBITOR. BIOORG. MED. CHEM. V. 27 457 2019

Members (23)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1579 families.
1	5U6V	Kd = 21 nM	7WY	C22 H19 Cl N6	Cc1c-2n(nn....
2	5O3A	-	31P	C23 H23 Cl N4 O3	CC[C@H]([C....
3	5DFD	-	59E	C23 H21 N5 O3	Cc1nnc2n1-....
4	5XHK	-	LDR	C13 H9 N O	c1ccc2c(c1....
5	5O3D	-	9J5	C23 H23 Cl N4 O3	CC[C@H]([C....
6	5IG6	Kd = 213.7 uM	6B3	C27 H18 N2 O4	c1ccc2c(c1....
7	5O3G	-	9J8	C25 H26 Cl N5 O2	CCNC(=O)[C....
8	4J1P	Kd = 0.206 uM	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
9	5O3I	-	9HN	C27 H29 Cl N4 O3	Cc1nnc2n1-....
10	5UEW	-	87D	C20 H20 N2 O5 S	CN1C=C(C(=....
11	5O3B	-	9HZ	C24 H23 Cl N4 O3	Cc1nnc2n1-....
12	5O3E	-	9HW	C23 H24 Cl N5 O2	CCNC(=O)[C....
13	3ONI	-	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
14	6K04	Ki = 3.1 nM	CQF	C22 H21 Cl N6	Cc1nnc2n1-....
15	5O39	-	31O	C22 H21 Cl N4 O3	Cc1nnc2n1-....
16	5O3H	-	9HQ	C23 H24 Cl N5 O2	CCNC(=O)[C....
17	5O3C	-	9J2	C22 H21 Cl N4 O3	Cc1nnc2n1-....
18	4MR6	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
19	6MOA	Kd = 2.5 nM	JW4	C25 H22 N4 O	Cc1ccc2c(c....
20	5DW1	Kd = 185 nM	5GD	C24 H29 N3 O4	Cc1cc(cc(c....
21	5DFC	-	EAM	C22 H22 Cl N5 O2	CCNC(=O)C[....
22	4MR5	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
23	5O3F	-	9HT	C24 H26 Cl N5 O2	CC[C@H]([C....

70% Homology Family (34)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1312 families.
1	4UYG	Kd = 4.4 nM	73B	C25 H23 Cl N2 O3	C[C@H]1C[C....
2	6C7Q	-	EO1	C25 H23 N7 O2	Cc1c(c(on1....
3	2YEM	ic50 = 15.5 nM	WSH	C25 H21 N5 O2	Cc1nnc2n1-....
4	5JWM	ic50 = 3.09 nM	6ON	C54 H66 Cl2 N10 O9 S2	Cc1c(sc-2c....
5	5UOO	ic50 = 7.2 nM	8FV	C26 H21 N5 O2	Cc1c(c(on1....
6	5DFD	-	59E	C23 H21 N5 O3	Cc1nnc2n1-....
7	5XHK	-	LDR	C13 H9 N O	c1ccc2c(c1....
8	5O3D	-	9J5	C23 H23 Cl N4 O3	CC[C@H]([C....
9	5IG6	Kd = 213.7 uM	6B3	C27 H18 N2 O4	c1ccc2c(c1....
10	5O3G	-	9J8	C25 H26 Cl N5 O2	CCNC(=O)[C....
11	4J1P	Kd = 0.206 uM	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
12	5O3I	-	9HN	C27 H29 Cl N4 O3	Cc1nnc2n1-....
13	5UEW	-	87D	C20 H20 N2 O5 S	CN1C=C(C(=....
14	5O3B	-	9HZ	C24 H23 Cl N4 O3	Cc1nnc2n1-....
15	5O3E	-	9HW	C23 H24 Cl N5 O2	CCNC(=O)[C....
16	3ONI	-	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
17	6K04	Ki = 3.1 nM	CQF	C22 H21 Cl N6	Cc1nnc2n1-....
18	5O39	-	31O	C22 H21 Cl N4 O3	Cc1nnc2n1-....
19	5O3H	-	9HQ	C23 H24 Cl N5 O2	CCNC(=O)[C....
20	5O3C	-	9J2	C22 H21 Cl N4 O3	Cc1nnc2n1-....
21	4MR6	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
22	6MOA	Kd = 2.5 nM	JW4	C25 H22 N4 O	Cc1ccc2c(c....
23	5DW1	Kd = 185 nM	5GD	C24 H29 N3 O4	Cc1cc(cc(c....
24	5DFC	-	EAM	C22 H22 Cl N5 O2	CCNC(=O)C[....
25	4MR5	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
26	5O3F	-	9HT	C24 H26 Cl N5 O2	CC[C@H]([C....
27	4KV4	-	THR PHE ALY SER ILE MET LYS	n/a	n/a
28	5UEZ	Ki = 970 nM	89G	C18 H16 N2 O3	CN1C(=O)C=....
29	5UF0	Ki = 160 uM	89J	C12 H13 N3 O	CNC1=CC(=O....
30	5UEU	-	0S6	C20 H19 Cl N4 O2 S	Cc1c(sc-2c....
31	4Z93	Ki = 12.2 nM	4LD	C24 H23 N5 O2	Cc1c(c(n[n....
32	5UEY	Ki = 5.1 nM	88M	C22 H24 F2 N2 O5 S	CCOC1=CC(=....
33	5UEX	Ki = 1.5 nM	89D	C24 H26 F2 N2 O5 S	CCS(Nc1ccc....
34	5A7C	ic50 = 0.00000001 M	5D4	C10 H20 N2 O2	CC(=O)NCCC....

50% Homology Family (339)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1130 families.
1	4IOO	-	BAE	C6 H13 N O	CC(C)(C)C(....
2	5I88	ic50 = 0.46 uM	69G	C20 H21 N3 O2	C/C=C/CN1C....
3	5DX4	ic50 = 0.41 uM	E0C	C20 H17 Br N2 O4 S	CCN1c2ccc(....
4	3JVK	Kd = 118 uM	GLY GLY ALY ALA PRO ARG LYS GLN	n/a	n/a
5	4HBX	ic50 = 1.9 uM	14X	C13 H17 N3 O3 S	CN1Cc2cc(c....
6	4NUE	Ki = 0.15 uM	NUE	C19 H19 N5 O3 S	Cc1cc(c(c(....
7	5TI5	ic50 = 41 uM	7CN	C16 H13 Br N2 O3 S	c1cc(cc(c1....
8	4O7C	ic50 = 10 uM	2RK	C22 H23 N5 O	C1CNCCC1C2....
9	4IOQ	-	BAQ	C4 H7 N O	C1CC(=O)NC....
10	4HXK	-	1AJ	C11 H11 N3 O S	c1csc2c1CN....
11	2YEL	ic50 = 15.5 nM	WSH	C25 H21 N5 O2	Cc1nnc2n1-....
12	4BW4	ic50 = 631 nM	9B6	C22 H16 F3 N5 O4	Cc1c(c(on1....
13	4O72	ic50 = 1 uM	2R4	C25 H19 N O3 S	c1ccc2c(c1....
14	5F63	Kd = 12 nM	5W2	C28 H35 Cl F N7 O3 S	Cc1cnc(nc1....
15	5HLS	ic50 = 0.039 uM	62G	C20 H16 Cl N3 O2	Cc1c-2c(on....
16	4HBW	ic50 = 4.8 uM	14Z	C11 H15 N3 O3 S	CCNS(=O)(=....
17	4OGI	Kd = 37 nM	R78	C28 H39 N7 O3	CC[C@@H]1C....
18	5TI7	ic50 = 11 uM	7CQ	C17 H19 Br N2 O4 S	COc1ccc(cc....
19	4J0S	ic50 = 0.382 uM	1H3	C18 H17 N O3	Cc1c(c(on1....
20	6Q3Y	Kd = 54 nM	HG5	C30 H38 N6 O2	CC[C@@H]1C....
21	4F3I	ic50 = 0.03 uM	0S6	C20 H19 Cl N4 O2 S	Cc1c(sc-2c....
22	4QZS	Kd = 89 nM	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
23	6AFR	ic50 = 70 uM	9E3	C13 H10 F N3 O	c1cc2c(ccc....
24	4WIV	Kd = 550 nM	3P2	C21 H23 N5 O	Cc1c(c(on1....
25	3P5O	Kd = 50.5 nM	EAM	C22 H22 Cl N5 O2	CCNC(=O)C[....
26	4UIX	ic50 = 50 nM	TVU	C22 H24 N2 O6 S2	CN1C=C(c2c....
27	4HXS	ic50 = 4.1 uM	1A3	C16 H14 N2 O3 S2	c1ccc(cc1)....
28	5HM0	ic50 = 0.44 uM	62V	C18 H13 Cl N2 O	Cc1c-2c(on....
29	5DLX	Kd = 2 uM	5D2	C25 H33 Cl N8 O	Cc1nnc2n1n....
30	5TI2	ic50 = 24 uM	7CJ	C16 H15 F N2 O3 S	c1cc(cc(c1....
31	5D3H	Kd = 7.9 uM	57G	C20 H27 N3 O6 S	CCc1c(c([n....
32	6E4A	Kd = 44 nM	HRY	C29 H34 Cl N7 O	CN1C=C(C=C....
33	4MEP	ic50 = 4.7 uM	24Y	C19 H14 Cl N5 O	Cc1cccnc1n....
34	4YH4	ic50 = 26 uM	Y81	C20 H15 N3 O2	c1ccc(cc1)....
35	5D3N	Kd = 9.2 uM	L40	C18 H23 N3 O4 S	CCc1c(c([n....
36	6C7R	Kd = 2.2 nM	EO4	C24 H25 N7 O2	Cc1c(c(on1....
37	6HOV	-	FER	C10 H10 O4	COc1cc(ccc....
38	5D26	Kd = 0.81 uM	L28	C19 H26 N4 O5 S	CCc1c(c([n....
39	3MUK	Kd = 380 uM	ALA THR PRK ALA ALA ARG LYS SER	n/a	n/a
40	4J3I	Kd = 8.93 uM	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
41	4QB3	Kd = 3.4 uM	30M	C17 H21 N3 O2	CC(=O)NCCC....
42	4LZS	Kd = 16 uM	L46	C11 H16 N2 O2	CCc1c(c([n....
43	6HDQ	ic50 = 0.00000001 M	FZE	C30 H37 F2 N5 O	Cc1cc(cnc1....
44	4O71	ic50 = 18 uM	CPB	C21 H20 Cl N O5	C[N@]1CC[C....
45	4CFL	Kd = 1.33 uM	8DQ	C19 H18 N2 O2	c1ccc(cc1)....
46	4C67	-	L5S	C15 H12 N4 S	Cc1nnc2n1-....
47	4QR3	ic50 = 1.4 uM	BNJ	C14 H16 N2 O3 S2	c1cc(cc(c1....
48	4ZC9	-	4MW	C38 H37 Cl N8 O7 S	Cc1c(sc-2c....
49	4MEO	-	25V	C18 H16 N2 O2	Cc1cc(c2cc....
50	6UVM	Kd = 510 uM	QJA	C11 H13 N O S2	CC(=O)N1CC....
51	4LRG	ic50 = 0.026 uM	1XB	C20 H18 Cl N3 O2 S	Cc1c(sc-2c....
52	6CKS	ic50 = 0.015 uM	F5Y	C23 H23 N3 O4 S	CCS(=O)(=O....
53	6DJC	Ki = 18.4 nM	CF6	C48 H54 Cl2 N10 O2 S2	Cc1c(sc-2c....
54	5TI3	ic50 = 44 uM	7CG	C16 H14 Br2 N2 O3 S	c1cc(cc(c1....
55	4HXP	-	1A5	C10 H10 N2 O3	c1cc(ccc1C....
56	6PSB	ic50 = 24 uM	Y18	C17 H19 N3 O2	CN1C[C@H](....
57	6CD4	ic50 = 5.14 uM	EX1	C33 H42 N8 O3	CC(C)N1c2c....
58	4O7E	ic50 = 5.7 uM	2RN	C20 H15 N3 O	c1ccc(cc1)....
59	4O74	ic50 = 0.025 uM	R78	C28 H39 N7 O3	CC[C@@H]1C....
60	4BW2	ic50 = 6.31 uM	UTH	C24 H24 N4 O3	Cc1c(c(on1....
61	5CS8	ic50 = 2.29 uM	EB8	C21 H18 N2 O5 S	CCN1c2ccc(....
62	3U5J	Kd = 2.46 uM	08H	C17 H13 Cl N4	Cc1nnc2n1-....
63	5EIS	ic50 = 2.6 uM	5OU	C14 H13 Cl N4 O2	CCn1cnc2c1....
64	6FO5	ic50 = 283 nM	DZH	C25 H26 N6 O5 S	CCn1cnc2c1....
65	3U5L	Kd = 0.64 uM	08K	C17 H14 Cl N5	Cc1nnc2n1-....
66	4QR4	ic50 = 0.25 uM	BNK	C14 H15 Cl N2 O3 S2	c1cc(c(cc1....
67	4O7A	ic50 = 19 uM	2RF	C16 H10 Cl2 N2 O3	c1cc(cc(c1....
68	5F61	Kd = 35 nM	5W0	C26 H34 F N7 O2 S	Cc1cnc(nc1....
69	4HXN	-	1A7	C9 H6 F N O S	c1ccc(c(c1....
70	6DL2	Ki = 33 nM	GUJ	C17 H17 N3 O S	Cc1c(c2c(s....
71	5Z5U	-	96U	C12 H10 N4 O2	c1cn(cn1)c....
72	5Y8C	ic50 = 0.16 uM	8P9	C16 H15 Cl N2 O5 S	Cc1c2cc(c(....
73	5TI4	ic50 = 26 uM	7CM	C16 H14 Cl F N2 O3 S	c1cc(cc(c1....
74	4NUD	Ki < 0.0845 uM	NUD	C18 H17 N5 O3 S	Cc1cc(c(cc....
75	4O7B	ic50 = 20 uM	2RJ	C26 H26 F N5 O	Cc1cccc(c1....
76	5CPE	ic50 = 0.45 uM	EB2	C20 H24 N2 O3 S	CCN1c2ccc(....
77	5MLI	ic50 = 130 uM	82I	C6 H8 Cl N3 O	CNC1=C(C(=....
78	5DW2	Kd = 185 nM	5GD	C24 H29 N3 O4	Cc1cc(cc(c....
79	5D3P	Kd = 7.4 uM	57E	C19 H21 N3 O4 S	CCc1c(c([n....
80	4PCE	ic50 = 7 uM	2N0	C17 H19 N O	CCc1cc2c(n....
81	5D25	Kd = 0.46 uM	56M	C19 H25 N3 O5 S	CCN(CC)S(=....
82	5DLZ	Kd = 1.8 uM	5D1	C28 H35 N3 O3	Cc1cccc(c1....
83	5Y8W	ic50 = 0.23 uM	8PU	C15 H13 Br N2 O5 S	Cc1c2cc(c(....
84	4J0R	ic50 = 0.386 uM	1H2	C18 H17 N O3	Cc1c(c(on1....
85	6MH7	ic50 = 1.3 uM	JQY	C26 H27 F N6	Cc1ccc(cc1....
86	5F60	Kd = 43 nM	5VZ	C26 H34 Cl N7 O2 S	Cc1cnc(nc1....
87	5Z5V	ic50 = 287 nM	96X	C15 H14 N4 O2	CC(=O)Nc1c....
88	4HXO	-	1A6	C11 H10 N4 O S	Cc1cc(on1)....
89	5CRM	ic50 = 1.09 uM	EB5	C15 H16 N2 O3 S	CCNS(=O)(=....
90	5CQT	ic50 = 0.13 uM	EB3	C19 H22 N2 O3 S	CCN1c2ccc(....
91	5KHM	Ki = 5.012 nM	XNH	C25 H33 N7 O3	C[C@@H]1C(....
92	4Z1S	ic50 = 0.79 uM	559	C23 H21 Cl N6	Cc1nnc2n1-....
93	4MR3	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
94	5MKZ	ic50 = 20 uM	RNK	C11 H12 Cl N3 O S	Cc1ccsc1CN....
95	5ULA	Ki = 77 nM	5MJ	C20 H19 Cl N2 O3	CC1=C(CCC1....
96	4O78	ic50 = 4.6 uM	SAV	C21 H22 N6 O3	Cc1c2ccc(c....
97	4OGJ	Kd = 164 nM	2TA	C27 H36 N6 O3 S	Cc1cnc(nc1....
98	5A85	ic50 = 3.98 uM	78J	C21 H30 N4 O2	CC1=Cc2ccn....
99	5TI6	ic50 = 21 uM	7CO	C16 H14 F2 N2 O3 S	c1cc(cc(c1....
100	6MAU	-	JBS	C30 H32 N6 O3	Cc1c(c(on1....
101	6Q3Z	Kd = 44 nM	HG8	C29 H38 N6 O2 S	CC[C@@H]1C....
102	4MR4	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
103	4QR5	ic50 = 0.06 uM	BNM	C18 H21 N3 O4 S2	c1c(cc(cc1....
104	4MEQ	-	25O	C12 H11 N5	Cc1cc(n2c(....
105	4O77	ic50 = 2.5 uM	2RE	C20 H14 F N3 O	c1cc(ccc1c....
106	5EI4	ic50 = 26.4 uM	5NV	C17 H17 Cl N8 O2 S	CCn1c(nc2c....
107	5CY9	ic50 = 0.73 uM	E0A	C17 H20 N2 O3 S	CCCCS(=O)(....
108	6MH1	ic50 = 1.7 uM	JQP	C26 H27 F N6	Cc1cc(cc(c....
109	5CRZ	ic50 = 0.45 uM	EB7	C19 H14 Cl F N2 O3 S	CCN1c2ccc(....
110	5Y93	ic50 = 2.27 uM	8Q9	C23 H27 Br N4 O7 S	Cc1c2cc(c(....
111	5AD2	Kd = 63 nM	ETU	C24 H30 Cl N7 O2	C[C@@H]1C(....
112	4E96	ic50 = 0.22 uM	0NS	C16 H17 N3 O4 S	CN1Cc2cc(c....
113	5D0C	ic50 = 3.18 uM	E0B	C21 H25 N3 O4 S	CCN1c2ccc(....
114	4O7F	ic50 = 13 uM	2RQ	C25 H24 F N5 O2	COc1ccccc1....
115	5CP5	Kd = 1.234 uM	EB0	C19 H15 F N2 O3 S	CCN1c2ccc(....
116	4CFK	Kd = 1.83 uM	LY2	C19 H17 N O3	c1ccc(cc1)....
117	5D3R	-	57C	C23 H31 N3 O4 S	CCCc1c(c([....
118	4NUC	Ki = 0.91 uM	435	C19 H18 N4 O3 S	Cc1cc(cc(c....
119	4HXL	ic50 = 2.2 uM	1A9	C22 H25 N3 O4 S3	c1cc(sc1)S....
120	6CIY	ic50 = 0.41 uM	F3J	C34 H42 N8 O3	CN1CCN(CC1....
121	5D3L	Kd = 0.88 uM	57F	C21 H29 N3 O5 S	CCc1c(c([n....
122	4A9L	-	P9L	C14 H19 N3 O4 S	CN1Cc2cc(c....
123	4XYA	Kd = 1370 nM	43S	C13 H8 Br N5 O	c1coc2c1cc....
124	4C66	-	H4C	C17 H16 Cl N4 S	CCc1cc2c(s....
125	4O76	ic50 = 0.13 uM	1M3	C26 H35 N7 O2 S	Cc1cnc(nc1....
126	5LJ2	ic50 = 16 uM	6XW	C25 H32 N6 O4 S	CC1=Cc2c(c....
127	6CD5	-	R4L	C35 H44 N8 O3	CN1CCN(CC1....
128	5I80	ic50 = 0.092 uM	67B	C17 H17 N3 O2	CN1C=C(c2c....
129	4O75	ic50 = 21 uM	2RC	C23 H26 F N6 O9 P	CC1(C(=O)N....
130	5NNF	-	PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU	n/a	n/a
131	3ZYU	ic50 = 0.1 uM	1GH	C23 H21 N5 O3	Cc1c(c(on1....
132	4Z1Q	ic50 = 0.015 uM	558	C23 H21 Cl N6	Cc1nnc2n1-....
133	5IGK	Kd = 41.8 nM	BMF	C17 H20 N6 O4 S	CCOC(=O)Nc....
134	5Y1Y	ic50 = 0.98 uM	HNQ	C9 H6 N2 O3	c1cc2c(ccc....
135	5Z5T	-	96R	C12 H10 N4 O	c1cc2c(cc(....
136	5KDH	Ki = 0.37 uM	6RX	C18 H17 N3 O4	CCN1C2=C([....
137	4PS5	ic50 = 0.29 uM	2TA	C27 H36 N6 O3 S	Cc1cnc(nc1....
138	5D24	Kd = 5.8 uM	L26	C18 H21 N3 O4	CCc1c(c([n....
139	5ACY	Kd = 6.4 nM	9S3	C30 H35 N3 O	C[C@H]1C[C....
140	5HCL	ic50 = 6 mM	5Y9	C4 H9 N O	CC(=O)N(C)....
141	5COI	ic50 = 2.58 uM	55K	C20 H22 N2 O5 S	CCN1c2ccc(....
142	6UWX	Kd = 290 uM	QKD	C12 H17 N O2 S2	CCOC(=O)N1....
143	5Y8Y	ic50 = 0.13 uM	8PX	C16 H15 Br N2 O5 S	Cc1c2cc(c(....
144	4HXM	ic50 = 0.79 uM	1A8	C17 H17 N3 O4 S3	CCCC(=O)Nc....
145	5F62	Kd = 6.8 nM	5W1	C26 H33 Cl F N7 O2 S	Cc1cnc(nc1....
146	5D3S	Kd = 1.3 uM	579	C20 H24 F N3 O5 S	CCc1c(c([n....
147	6AJX	Kd = 9.1 uM	HCC	C15 H12 O4	c1cc(ccc1C....
148	4LYW	Kd = 237 nM	21Q	C20 H27 N3 O5 S	CCc1c(c([n....
149	4HBV	ic50 = 23 uM	15E	C9 H9 Br N2 O	CN1Cc2cc(c....
150	5LUU	Kd = 8.63 uM	77X	C15 H17 N3 O	CCC(=O)N1C....
151	4YH3	ic50 = 26 uM	Y80	C24 H20 N2 O3	COc1ccc(cc....
152	6AJV	Kd = 9.1 uM	HCC	C15 H12 O4	c1cc(ccc1C....
153	6CZV	ic50 = 0.23 uM	FOY	C17 H16 N2 O2	Cc1c(c(on1....
154	4X2I	ic50 = 0.35 uM	3X0	C18 H17 Cl N4	Cc1nnc2n1-....
155	6CJ1	ic50 = 6.31 uM	FND	C34 H44 N8 O3	CC[C@H](C)....
156	5F5Z	Kd = 86 nM	5VY	C26 H35 N7 O2 S	Cc1cnc(nc1....
157	6UVJ	Kd = 20 uM	QJ1	C11 H15 N O2 S2	COC(=O)N1C....
158	6FNX	ic50 = 0.00000001 M	DYZ	C14 H14 N4 O2	CCn1cnc2c1....
159	4HBY	ic50 = 4.4 uM	13F	C15 H15 N3 O3 S	CN1Cc2cc(c....
160	5D3J	Kd = 5.7 uM	L33	C20 H27 N3 O4 S	CCc1c(c([n....
161	6AJY	Kd = 5.3 uM	A0R	C16 H14 O4	COc1ccccc1....
162	3MUL	-	GLY GLY BTK ALA PRO ARG LYS GLN	n/a	n/a
163	4LR6	ic50 = 33 uM	1XA	C10 H10 N2 O	Cc1c(c(on1....
164	5AD3	Kd = 7.9 nM	K6K	C26 H30 N10 O3	CN(CCOc1cc....
165	4PCI	ic50 = 7.5 uM	2NJ	C16 H16 N2 O	CN1c2ccccc....
166	5D3T	Kd = 12 uM	56Y	C19 H23 N3 O3	CCc1c(c([n....
167	5LJ1	ic50 = 6.3 uM	6XX	C28 H35 F2 N5 O3	Cc1cc(cnc1....
168	4O70	ic50 = 19 uM	1QK	C21 H29 N6 O2	CCc1cnn2c1....
169	4XY9	Kd = 7651 nM	43U	C12 H10 Br N5 O	COc1ccc(cc....
170	3MXF	-	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
171	5CFW	Kd = 0.78 uM	53W	C27 H32 N4 O3	Cc1c(c(on1....
172	5A5S	ic50 = 1.3 uM	NP8	C20 H23 N5 O2	CC1=Cc2c(c....
173	4UIY	ic50 = 2.512 uM	5V2	C21 H20 F3 N3 O3 S2	CN1C=C(c2c....
174	6PS9	ic50 = 79 uM	Y17	C18 H21 N3 O2	CN1C[C@@H]....
175	4LZR	Kd = 20 uM	LOC	C22 H25 N O6	CC(=O)N[C@....
176	6PRT	ic50 = 2120 uM	OWA	C8 H13 N O3	CN1C[C@H](....
177	4BW1	ic50 = 1.26 uM	S5B	C25 H25 N3 O3	Cc1c(c(on1....
178	4MEN	-	25K	C15 H17 N5	Cc1ccc(cc1....
179	6CIS	ic50 = 0.3 uM	X26	C37 H48 N8 O3	CC(C)Oc1cc....
180	6CKR	ic50 = 0.05 uM	F5V	C21 H20 N4 O3 S	Cn1cc(cn1)....
181	4UIZ	ic50 = 0.1995 uM	N1D	C22 H25 N3 O6 S2	CN1C=C(c2c....
182	5KJ0	ic50 = 130 nM	6TB	C29 H41 N7 O3	CC[C@@H]1C....
183	4KV1	-	THR PHE ALY SER ILE MET LYS	n/a	n/a
184	5EGU	ic50 = 5 uM	5NQ	C23 H32 N8 O2 S	CCCCc1c(nc....
185	5Y8Z	ic50 = 0.62 uM	8Q3	C16 H15 Br N2 O4 S	Cc1cc2c(cc....
186	4BW3	ic50 = 501 nM	9BM	C25 H26 N4 O4	Cc1c(c(on1....
187	3U5K	-	08J	C18 H13 Cl F N3	Cc1ncc2n1-....
188	6FGH	-	6RZ	C10 H16 N2 O2 S	Cc1c(cccn1....
189	6FG6	-	D8Q	C9 H13 N3 O2	CN1C=C(C=C....
190	6FGG	ic50 = 88 uM	D9B	C18 H20 N4 O4	CN1C=C(C=C....
191	5MGJ	Kd = 51 uM	7MX	C9 H10 Cl N O3	CCOC(=O)C1....
192	6FGV	-	D9T	C14 H21 N3 O2	CN1C=C(C=C....
193	6FGL	ic50 = 24 uM	UO1	C19 H18 N2 O3	Cc1ccc(cc1....
194	5OR8	-	JR4	C17 H18 F N3 O3 S	Cc1cc2c(cc....
195	5FE0	-	ALY	C8 H16 N2 O3	CC(=O)NCCC....
196	5LVR	Kd = 250 uM	78Y	C10 H10 N4 O	Cc1c(nn(n1....
197	5FDZ	Kd = 6.8 uM	5X0	C21 H24 N2 O5	CNC(=O)c1c....
198	5FE1	-	12Q	C10 H9 N O	CN1c2ccccc....
199	5FE6	Kd = 6910 uM	5WZ	C9 H16 N2 O	C1CC1C(=O)....
200	5FE2	-	5WV	C9 H9 N O	CN1Cc2cccc....
201	5FE7	Kd = 488 uM	5WU	C10 H14 N2 O2	Cc1c2c(n(n....
202	5FE8	-	5WT	C13 H14 N2 O2	CC1=CC(=O)....
203	5FE4	-	5WY	C9 H9 N O3	c1cc(c2c(c....
204	5FE9	Kd = 20.98 uM	5WS	C12 H14 N2 O3 S	CC1=CC(=O)....
205	5FE5	-	2QC	C9 H9 N3 S	c1cc(ccc1C....
206	5MKX	ic50 = 20 uM	82I	C6 H8 Cl N3 O	CNC1=C(C(=....
207	5LVQ	Kd = 73 uM	2LX	C13 H17 N O3	CNC(=O)c1c....
208	5FE3	-	5WX	C8 H8 N2 O2	COc1cccc2c....
209	6C7Q	-	EO1	C25 H23 N7 O2	Cc1c(c(on1....
210	2YEM	ic50 = 15.5 nM	WSH	C25 H21 N5 O2	Cc1nnc2n1-....
211	5JWM	ic50 = 3.09 nM	6ON	C54 H66 Cl2 N10 O9 S2	Cc1c(sc-2c....
212	5UOO	ic50 = 7.2 nM	8FV	C26 H21 N5 O2	Cc1c(c(on1....
213	3QZS	Kd = 99 uM	LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL	n/a	n/a
214	3QZT	-	LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL	n/a	n/a
215	5DFD	-	59E	C23 H21 N5 O3	Cc1nnc2n1-....
216	5XHK	-	LDR	C13 H9 N O	c1ccc2c(c1....
217	5O3D	-	9J5	C23 H23 Cl N4 O3	CC[C@H]([C....
218	5IG6	Kd = 213.7 uM	6B3	C27 H18 N2 O4	c1ccc2c(c1....
219	5O3G	-	9J8	C25 H26 Cl N5 O2	CCNC(=O)[C....
220	4J1P	Kd = 0.206 uM	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
221	5O3I	-	9HN	C27 H29 Cl N4 O3	Cc1nnc2n1-....
222	5UEW	-	87D	C20 H20 N2 O5 S	CN1C=C(C(=....
223	5O3B	-	9HZ	C24 H23 Cl N4 O3	Cc1nnc2n1-....
224	5O3E	-	9HW	C23 H24 Cl N5 O2	CCNC(=O)[C....
225	3ONI	-	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
226	6K04	Ki = 3.1 nM	CQF	C22 H21 Cl N6	Cc1nnc2n1-....
227	5O39	-	31O	C22 H21 Cl N4 O3	Cc1nnc2n1-....
228	5O3H	-	9HQ	C23 H24 Cl N5 O2	CCNC(=O)[C....
229	5O3C	-	9J2	C22 H21 Cl N4 O3	Cc1nnc2n1-....
230	4MR6	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
231	6MOA	Kd = 2.5 nM	JW4	C25 H22 N4 O	Cc1ccc2c(c....
232	5DW1	Kd = 185 nM	5GD	C24 H29 N3 O4	Cc1cc(cc(c....
233	5DFC	-	EAM	C22 H22 Cl N5 O2	CCNC(=O)C[....
234	4MR5	-	1K0	C20 H22 N2 O5	Cc1cc(cc(c....
235	5O3F	-	9HT	C24 H26 Cl N5 O2	CC[C@H]([C....
236	4FLP	Kd = 190 nM	JQ1	C23 H26 Cl N4 O2 S	Cc1c(sc-2c....
237	4KCX	Kd = 37 uM	1QK	C21 H29 N6 O2	CCc1cnn2c1....
238	4UYH	ic50 = 0.1995 uM	9S3	C30 H35 N3 O	C[C@H]1C[C....
239	4A9H	-	TVP	C12 H15 N O	C[C@H]1CCc....
240	4A9F	-	MB3	C5 H9 N O	CN1CCCC1=O
241	4ALG	ic50 = 0.5 uM	1GH	C23 H21 N5 O3	Cc1c(c(on1....
242	2YEK	ic50 = 32.5 nM	EAM	C22 H22 Cl N5 O2	CCNC(=O)C[....
243	2YDW	ic50 = 29.9 nM	WSH	C25 H21 N5 O2	Cc1nnc2n1-....
244	4A9J	-	TYL	C8 H9 N O2	CC(=O)Nc1c....
245	4A9M	ic50 = 0.5 uM	P9M	C17 H22 N2 O3 S	Cc1ccc(cc1....
246	4ALH	-	A9P	C11 H11 N O	Cc1c(c(on1....
247	4A9E	-	3PF	C9 H10 N2 O	CN1Cc2cccc....
248	4A9O	-	A9O	C12 H13 N O	CCc1c(c(no....
249	4AKN	ic50 = 0.79 uM	S5B	C25 H25 N3 O3	Cc1c(c(on1....
250	4A9N	ic50 = 1.5 uM	A9N	C15 H16 N2 O3 S	Cc1ccc(cc1....
251	4KV4	-	THR PHE ALY SER ILE MET LYS	n/a	n/a
252	5UEZ	Ki = 970 nM	89G	C18 H16 N2 O3	CN1C(=O)C=....
253	5UF0	Ki = 160 uM	89J	C12 H13 N3 O	CNC1=CC(=O....
254	5UEU	-	0S6	C20 H19 Cl N4 O2 S	Cc1c(sc-2c....
255	4Z93	Ki = 12.2 nM	4LD	C24 H23 N5 O2	Cc1c(c(n[n....
256	5UEY	Ki = 5.1 nM	88M	C22 H24 F2 N2 O5 S	CCOC1=CC(=....
257	5UEX	Ki = 1.5 nM	89D	C24 H26 F2 N2 O5 S	CCS(Nc1ccc....
258	5I8B	ic50 = 0.11 uM	69F	C23 H22 N2 O2	C[C@@H]1CC....
259	5I8G	ic50 = 0.03 uM	69E	C22 H22 N6 O	C[C@@H]1CC....
260	5N18	Kd = 2.1 uM	8HZ	C21 H19 N3 O	Cc1ccc(cc1....
261	5MLJ	Ki = 1.4 nM	9ST	C17 H21 Br N4 O	CN1C[C@H](....
262	6J3P	Kd = 105 nM	B8O	C21 H25 N5 O3	CN1C[C@H](....
263	6AXQ	ic50 = 99000 nM	C2Y	C10 H9 N O2	COC(=O)c1c....
264	5DBM	ic50 = 0.35 uM	58N	C17 H22 N4 O	C[C@@H]1CC....
265	5LPM	Kd = 2.77 uM	71Y	C20 H23 Cl N2 O3	CCc1c(c([n....
266	5NRW	-	96N	C21 H22 N2 O2	CCc1c(c([n....
267	3P1D	-	MB3	C5 H9 N O	CN1CCCC1=O
268	5LPJ	Kd = 10.1 uM	XDM	C17 H19 Cl N2 O2	CCc1c(c([n....
269	6FQO	ic50 = 0.14 uM	E2T	C26 H24 N2 O6	CCOc1ccc(c....
270	4TQN	Kd = 0.77 uM	UL4	C18 H17 N O5	CCOc1ccc(c....
271	6FRF	ic50 = 0.04 uM	E3T	C26 H24 N2 O5	CCOc1ccc(c....
272	5TB6	Kd = 1.53 uM	77X	C15 H17 N3 O	CCC(=O)N1C....
273	5MQK	-	QPR	C11 H11 N O	CC(=O)c1cn....
274	5MQG	-	F31	C9 H11 N O2	CC(=O)c1cc....
275	5I83	ic50 = 4.1 uM	68Y	C18 H20 N2 O2	C[C@@H]1CC....
276	4A9K	-	TYL	C8 H9 N O2	CC(=O)Nc1c....
277	5I86	ic50 = 0.53 uM	69A	C18 H19 N3 O2	C[C@@H]1CC....
278	6FR0	ic50 = 0.146 uM	E3H	C27 H26 N2 O6	CCN1C(=O)C....
279	5NU5	Kd = 0.47 uM	99E	C21 H22 N2 O4	CCc1c(c([n....
280	5LPK	Kd = 3.06 uM	XDM	C17 H19 Cl N2 O2	CCc1c(c([n....
281	5MME	Kd = 1.4 uM	8Q6	C20 H21 N O6	CCOc1ccc(c....
282	5I89	ic50 = 0.033 uM	69B	C21 H22 N4 O	C[C@@H]1CC....
283	5NU3	Kd = 0.23 uM	99E	C21 H22 N2 O4	CCc1c(c([n....
284	5OWK	-	7MX	C9 H10 Cl N O3	CCOC(=O)C1....
285	6AY5	ic50 = 69 nM	C3V	C22 H20 F2 N4 O S	Cn1cc(cn1)....
286	5LPL	Kd = 12 uM	71X	C20 H23 Cl N2 O3	CCc1c(c([n....
287	6FQU	ic50 = 2.2 uM	E3B	C21 H23 F2 N O2	CCOc1ccc(c....
288	6DMK	-	2LL	C26 H30 N4 O2	Cc1c(c(on1....
289	5MMG	ic50 = 7.7 uM	UT0	C19 H20 N2 O4 S	CCOc1ccc(c....
290	5MPN	ic50 = 0.059 uM	YE5	C17 H16 N4 O2	CCOc1ccc(c....
291	5J0D	Kd = 134 nM	6F9	C27 H35 N3 O5	CCC(=O)N1C....
292	6AY3	ic50 = 9.5 nM	C3J	C24 H23 F2 N5 O	CNC(=O)c1c....
293	5MPK	ic50 = 0.015 uM	0BC	C21 H18 N6 O3 S	CCOc1ccc(c....
294	5CGP	Kd = 0.12 uM	53W	C27 H32 N4 O3	Cc1c(c(on1....
295	4BJX	ic50 = 22 nM	73B	C25 H23 Cl N2 O3	C[C@H]1C[C....
296	4UYD	ic50 = 79.4 uM	V1T	C10 H11 N3 O2	CN1c2ccc(c....
297	4XUB	ic50 = 1.07 uM	43D	C19 H18 N8	Cc1cn(nn1)....
298	4XUA	ic50 = 26 uM	43C	C21 H18 N6	Cc1cn(nn1)....
299	5MGF	Kd = 54 uM	7MW	C9 H11 N O3	CCC(=O)c1c....
300	5E9I	-	F60	C8 H7 N O	c1cc(cc2c1....
301	6FGT	-	D9T	C14 H21 N3 O2	CN1C=C(C=C....
302	4NRB	ic50 = 38 uM	2LX	C13 H17 N O3	CNC(=O)c1c....
303	6FH6	-	D8Q	C9 H13 N3 O2	CN1C=C(C=C....
304	5MGG	-	7MU	C7 H7 Cl N2 O	CNC(=O)c1c....
305	5ORB	-	JR6	C16 H19 N3 O2 S	Cn1c(c2c(n....
306	4NRC	ic50 = 241 uM	2LY	C8 H9 N O3 S	CNC(=O)c1c....
307	6FH7	-	EN2	C17 H18 F N3 O3	CN1C=C(C=C....
308	5E9K	-	5KX	C3 H3 Cl N2	c1cnc([nH]....
309	4NRA	Kd = 65 uM	2LW	C13 H13 Cl N2 O	CC(=O)N1CC....
310	5MGE	Kd = 87 uM	7MX	C9 H10 Cl N O3	CCOC(=O)C1....
311	4NR9	-	ALY	C8 H16 N2 O3	CC(=O)NCCC....
312	5E9L	-	6AI	C7 H7 N3	c1cc2cn[nH....
313	5OR9	Kd = 88 uM	JR5	C18 H21 F N4 O3 S	Cn1c(c2c(n....
314	5E74	Kd = 39 uM	5KH	C25 H19 F3 N2 O3	Cc1ccc(cc1....
315	5E9M	-	BAE	C6 H13 N O	CC(C)(C)C(....
316	6FGU	-	D9Q	C13 H19 N3 O2	CN1C=C(C=C....
317	5DYX	-	ADE	C5 H5 N5	c1[nH]c2c(....
318	5DYU	-	MZ0	C4 H6 N2 O	c1c([nH]cn....
319	5E73	Kd = 23 uM	UO1	C19 H18 N2 O3	Cc1ccc(cc1....
320	5A7C	ic50 = 0.00000001 M	5D4	C10 H20 N2 O2	CC(=O)NCCC....
321	5TPX	Kd = 280 nM	7H7	C21 H24 N6	Cc1nnc2n1n....
322	6MO8	-	JWD	C19 H17 N3 O2	Cc1c(c(on1....
323	6MO7	-	JWA	C19 H25 N3 O4 S	Cc1ccc(cc1....
324	6MO9	-	JVY	C19 H21 N3 O3 S	Cc1c(c(on1....
325	3AQA	-	BYH	C17 H16 N4 S2	CN1c2ccccc....
326	6K05	Ki = 95.5 nM	CQF	C22 H21 Cl N6	Cc1nnc2n1-....
327	5WUU	ic50 = 0.81 uM	7UU	C18 H18 N2 O3 S	CN(CCCNC1=....
328	5N17	Kd = 4.8 uM	8FK	C19 H18 N2 O3 S	CN1c2ccc(c....
329	5N16	Kd = 5 uM	8FN	C22 H15 N5 O2 S	c1ccc2c(c1....
330	5XXH	ic50 = 6.8 uM	E0D	C18 H20 N2 O4	CC(=O)c1cn....
331	5ML0	-	P2L	C11 H17 Cl N4 O	CN1CCC[C@H....
332	5W0L	ic50 = 1.1 nM	9UD	C27 H32 F2 N6 O2	CC(=O)N1CC....
333	5W0F	ic50 = 16 nM	9U7	C25 H30 N6 O2	CC(=O)N1CC....
334	5W0E	ic50 = 0.94 nM	9U4	C27 H33 F2 N7 O2	CNC(=O)N1C....
335	5W0Q	ic50 = 18 uM	9UG	C12 H16 N2 O2	Cc1ccc2c(c....
336	5W0I	ic50 = 1.4 nM	9UA	C26 H30 F2 N6 O2	CC(=O)N1CC....
337	5VOM	ic50 = 0.79 uM	9GY	C24 H23 N3 O4	C[C@H]1CN(....
338	2RI7	-	ALA ARG THR MLY GLN THR ALA ARG LYS	n/a	n/a
339	6J3O	Kd = 2.4 uM	B4L	C13 H19 N5 O	CN1CCC[C@H....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: 1K0; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	1K0	1	1
2	5GD	0.708861	0.732394

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

Pocket No.: 1; Query (leader) PDB : 6MOA; Ligand: JW4; Similar sites found with APoc: 1

This union binding pocket(no: 1) in the query (biounit: 6moa.bio1) has 19 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	6GYT	GLY LEU GLY ALY GLY GLY ALA ALY ALA	44.5455

APoc FAQ