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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2VJA	2.3 Å	EC: 3.1.1.7	TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A N HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N- TRIMETHYLPENT- ORTHORHOMBIC SPACE GROUP - DATASET A AT 100K	TORPEDO CALIFORNICA	SERINE ESTERASE ALTERNATIVE SPLICING NEUROTRANSMITTER DEGRKINETIC CRYSTALLOGRAPHY STRUCTURAL DYNAMICS XRAY DAMAGE ANALOGUE LIPOPROTEIN GLYCOPROTEIN CELL JUNCTION SYNAPSEMEMBRANE HYDROLASE GPI-ANCHOR
Ref.:	SHOOT-AND-TRAP: USE OF SPECIFIC X-RAY DAMAGE TO STU STRUCTURAL PROTEIN DYNAMICS BY TEMPERATURE-CONTROLL CRYO-CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 105 11742 2008

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
CCD	A:1540; A:1541; B:1539; B:1540;	Valid; Valid; Valid; Valid;	none; none; none; none;	submit data	146.25	C8 H20 N O	C[C@H...
CL	A:1538; A:1539; A:1543; B:1538;	Invalid; Invalid; Invalid; Invalid;	none; none; none; none;	submit data	35.453	Cl	[Cl-]
NAG	A:1536; A:1537; B:1536; B:1537;	Invalid; Invalid; Invalid; Invalid;	none; none; none; none;	submit data	221.208	C8 H15 N O6	CC(=O...
PGE	A:1542; A:1544; B:1541;	Invalid; Invalid; Invalid;	none; none; none;	submit data	150.173	C6 H14 O4	C(COC...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
2CKM	2.15 Å	EC: 3.1.1.7	TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH ALKY LINKED BIS-TACRINE DIMER (7 CARBON LINKER)	TORPEDO CALIFORNICA	SERINE ESTERASE SERINE HYDROLASE ALZHEIMER-prime S DISEASE NERVMUSCLE SYNAPSE MEMBRANE HYDROLASE GPI-ANCHOR LIPOPROTEGLYCOPROTEIN CHOLINESTERASE ALTERNATIVE SPLICING NEUROTRDEGRADATION
Ref.:	COMPLEXES OF ALKYLENE-LINKED TACRINE DIMERS WITH TO CALIFORNICA ACETYLCHOLINESTERASE: BINDING OF BIS5-T PRODUCES A DRAMATIC REARRANGEMENT IN THE ACTIVE-SIT J. MED. CHEM. V. 49 5491 2006

Members (49)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 5 families.
1	1ODC	-	A8B	C30 H36 N4	c1ccc2c(c1....
2	1UT6	-	A8N	C21 H33 N3	c1ccc2c(c1....
3	6H14	-	FW8	C35 H35 N9 O2	c1ccc2c(c1....
4	1EVE	ic50 = 5.7 nM	E20	C24 H29 N O3	COc1cc2c(c....
5	1H23	Ki = 4.5 nM	E12	C30 H46 N4 O2	C1C[C@@H](....
6	1QTI	-	GNT	C17 H21 N O3	C[N@@]1CC[....
7	2C4H	-	AT3	C7 H16 N O S	CC(=O)SCC[....
8	2CEK	-	N8T	C34 H41 N3 S	c1ccc2c(c1....
9	2CMF	-	F11	C31 H36 N4	c1ccc2c(c1....
10	6EZG	-	C6K	C24 H27 Cl N2 O2	COc1c2cc[n....
11	2V97	Ki ~ 20 nM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
12	1VOT	Ki = 250 nM	HUP	C15 H18 N2 O	C/C=C/1[C@....
13	1GPK	Ki = 4.3 uM	HUP	C15 H18 N2 O	C/C=C/1[C@....
14	6H12	-	FJK	C37 H41 N9 O3	c1cc2c(c(c....
15	2WG1	-	FP1	C7 H10 N2 O	CN1C=CC=C/....
16	4TVK	-	TJH	C25 H22 Cl N3 O3	c1cc2c(c(c....
17	2VJB	-	CCD	C8 H20 N O	C[C@H](CCC....
18	3I6Z	-	G6X	C29 H34 N2 O6 S	COc1ccc2c3....
19	2ACK	-	EDR	C10 H16 N O	CC[N+](C)(....
20	2XI4	-	AFT	C17 H12 O6	COc1cc2c(c....
21	5E4T	Ki = 40 nM	MBT	C16 H18 N3 S	CN(C)c1ccc....
22	2C58	-	ETM	C5 H14 N S	C[N+](C)(C....
23	2VJC	-	CHH	C8 H18 N O	CC(=O)CCC[....
24	6G1W	-	E0Z	C27 H25 Cl N6 O3	COc1cc(ccc....
25	5NAP	Ki = 11.12 nM	DZ7	C24 H27 N O3	COc1cc2c(c....
26	1H22	Ki = 0.8 nM	E10	C28 H42 N4 O2	C1C[C@@H](....
27	5BWC	Ki = 0.061 uM	HBP	C19 H26 N4 O2	c1cc[n+](c....
28	1GQR	-	SAF	C10 H15 N O	C[C@@H](c1....
29	1DX6	ic50 = 652 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
30	2VJD	-	CCD	C8 H20 N O	C[C@H](CCC....
31	2V96	Ki = 29 uM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
32	5NAU	Ki = 29.86 nM	DZ0	C23 H25 N O2	COc1ccc2c(....
33	2VJA	-	CCD	C8 H20 N O	C[C@H](CCC....
34	1GPN	Ki = 0.334 uM	HUB	C16 H20 N2 O	CC1=C[C@H]....
35	6G1U	-	E1K	C14 H16 Cl N2	C[n+]1c2cc....
36	1JJB	-	PE7	C14 H30 O7 S	C(COCCOCCO....
37	6FQN	-	E2W	C23 H27 Cl N4 O2	c1cc2c(cc1....
38	1E66	Ki = 0.13 nM	HUX	C18 H19 Cl N2	CCC1=C[C@@....
39	1ZGC	ic50 = 38.8 nM	A2E	C32 H44 N4 O	c1ccc2c(c1....
40	3I6M	-	G3X	C24 H34 N2 O3	COc1ccc2c3....
41	6FLD	-	NAG	C8 H15 N O6	CC(=O)N[C@....
42	6G1V	-	E1N	C19 H22 Cl N2	CCC1=C[C@@....
43	1ZGB	ic50 = 8.8 nM	A1E	C32 H44 N4 O	c1ccc2c(c1....
44	1W4L	ic50 = 4 nM	GL8	C32 H37 N2 O5	COc1ccc2c3....
45	2C5G	-	ETM	C5 H14 N S	C[N+](C)(C....
46	3ZV7	-	NHG	C11 H14 N2 O	C[C@@]12CC....
47	2CKM	Kd = 77 fM	AA7	C33 H40 N4	c1ccc2c(c1....
48	1W76	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
49	1W6R	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....

70% Homology Family (118)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	6QAD	ic50 = 14 nM	HUZ	C25 H40 N4 O	CCCCN[C@@H....
2	4B0O	Ki = 7.3 uM	15F	C15 H14 Cl3 N2 O	[H]/N=C(/C....
3	6XTA	ic50 = 2.8 nM	O0Z	C30 H42 N4 O	CCCCN[C@@H....
4	4B0P	Ki = 44 uM	MF5	C14 H10 F5 N2 O	C[n+]1cccc....
5	6SAM	ic50 = 0.0645 uM	L3H	C21 H25 N2 O2	c1ccc(cc1)....
6	6QAB	ic50 = 6.2 nM	HUQ	C26 H42 N3 O	CCCC[N+](C....
7	5NN0	Kd = 11.1 pM	92H	C30 H37 N3 O	CN(C)CCN(C....
8	6QAE	ic50 = 3 nM	HUK	C26 H45 N3	CCCC[NH+](....
9	6I0B	ic50 = 9.1 nM	9A5	C30 H36 Cl N5 O	c1ccc2c(c1....
10	6EQQ	-	H19	C18 H21 Cl N3	c1cc2c(cc1....
11	6R6W	Ki = 18 nM	JUB	C35 H42 N7 O5 S	c1ccc(cc1)....
12	6EQP	Kd = 1.1 uM	BUW	C19 H24 N2 S	CCN(CC)[C@....
13	5DYW	ic50 = 4.9 nM	5HF	C26 H32 N2 O3 S	COCCN(C[C@....
14	1P0P	-	BCH	C9 H20 N O S	CCCC(=O)SC....
15	6R6V	Ki = 88 nM	JU5	C38 H45 N5 O3 S	CCN(CC)c1c....
16	1P0M	-	CHT	C5 H14 N O	C[N+](C)(C....
17	6EP4	Ki = 4.5 uM	DME	C16 H38 N2	C[N+](C)(C....
18	4AQD	-	GLY	C2 H5 N O2	C(C(=O)O)N
19	4BDS	Ki = 25 nM	THA	C13 H14 N2	c1ccc2c(c1....
20	6QAA	ic50 = 22 nM	HUN	C24 H38 N3 O	CCCC[NH2+]....
21	1Q84	Ki = 8900 fM	TZ4	C42 H45 N8	c1ccc(cc1)....
22	4ARB	Kd = 1.3 uM	C57	C17 H26 N4 O4	CCN1CCC[C@....
23	4ARA	Kd = 0.9 uM	C56	C17 H26 N4 O4	CCN1CCC[C@....
24	4B80	ic50 = 40 uM	A36	C13 H21 F N2 O2 S	CCN(CC)CCN....
25	1N5R	Ki = 2.2 uM	PRM	C27 H34 N4	CC[N+](C)(....
26	5EHZ	Ki = 2.3 pM	5NZ	C41 H43 N8	c1ccc(cc1)....
27	2HA6	-	SCK	C14 H30 N2 O4	C[N+](C)(C....
28	2JF0	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
29	4B82	ic50 = 41 uM	B3Z	C12 H19 F N2 O2 S	CCN(CC)CCN....
30	2GYU	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
31	4B7Z	ic50 = 49 uM	Q4Q	C14 H24 N2 O2 S	CCN(CC)CCN....
32	2WHQ	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
33	1J07	Ki = 0.021 uM	DCU	C32 H44 N4	C[N+](C)(C....
34	1N5M	-	GMN	C30 H60 N3 O3	CC[N+](CC)....
35	3ZLV	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
36	5FOQ	-	GC8	C20 H22 Cl2 N2 O2	c1cc(ccc1C....
37	2GYW	-	OBI	C14 H16 N4 O3	c1c[n+](cc....
38	5FUM	-	SOF	C25 H33 N3 O2	CCN1CCN(CC....
39	2HA0	Kd = 0.037 mM	CHH	C8 H18 N O	CC(=O)CCC[....
40	5EIE	Ki = 23000 pM	TZ2	C15 H17 N5	c1ccc2c(c1....
41	4BTL	ic50 = 2.5 uM	5GZ	C18 H22 Cl N3 O5 S	CCN(CC)CCN....
42	4B85	ic50 = 88 uM	B3W	C12 H19 Cl N2 O2 S	CCN(CC)CCN....
43	5FPP	Kd = 100 uM	HI6	C14 H16 N4 O3	c1cc[n+](c....
44	2HA5	-	AT3	C7 H16 N O S	CC(=O)SCC[....
45	2GYV	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
46	5OV9	ic50 = 2.2 uM	CVI	C25 H30 N3	CN(C)c1ccc....
47	2HA2	Kd = 0.022 mM	SCK	C14 H30 N2 O4	C[N+](C)(C....
48	4B83	-	B3V	C13 H22 N2 O3 S	CCN(CC)CCN....
49	4A23	ic50 = 1.3 uM	C56	C17 H26 N4 O4	CCN1CCC[C@....
50	2HA3	Kd = 0.93 mM	CHT	C5 H14 N O	C[N+](C)(C....
51	2WU4	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
52	1ODC	-	A8B	C30 H36 N4	c1ccc2c(c1....
53	1UT6	-	A8N	C21 H33 N3	c1ccc2c(c1....
54	6H14	-	FW8	C35 H35 N9 O2	c1ccc2c(c1....
55	1EVE	ic50 = 5.7 nM	E20	C24 H29 N O3	COc1cc2c(c....
56	1H23	Ki = 4.5 nM	E12	C30 H46 N4 O2	C1C[C@@H](....
57	1QTI	-	GNT	C17 H21 N O3	C[N@@]1CC[....
58	2C4H	-	AT3	C7 H16 N O S	CC(=O)SCC[....
59	2CEK	-	N8T	C34 H41 N3 S	c1ccc2c(c1....
60	2CMF	-	F11	C31 H36 N4	c1ccc2c(c1....
61	6EZG	-	C6K	C24 H27 Cl N2 O2	COc1c2cc[n....
62	2V97	Ki ~ 20 nM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
63	1VOT	Ki = 250 nM	HUP	C15 H18 N2 O	C/C=C/1[C@....
64	1GPK	Ki = 4.3 uM	HUP	C15 H18 N2 O	C/C=C/1[C@....
65	6H12	-	FJK	C37 H41 N9 O3	c1cc2c(c(c....
66	2WG1	-	FP1	C7 H10 N2 O	CN1C=CC=C/....
67	4TVK	-	TJH	C25 H22 Cl N3 O3	c1cc2c(c(c....
68	2VJB	-	CCD	C8 H20 N O	C[C@H](CCC....
69	3I6Z	-	G6X	C29 H34 N2 O6 S	COc1ccc2c3....
70	2ACK	-	EDR	C10 H16 N O	CC[N+](C)(....
71	2XI4	-	AFT	C17 H12 O6	COc1cc2c(c....
72	5E4T	Ki = 40 nM	MBT	C16 H18 N3 S	CN(C)c1ccc....
73	2C58	-	ETM	C5 H14 N S	C[N+](C)(C....
74	2VJC	-	CHH	C8 H18 N O	CC(=O)CCC[....
75	6G1W	-	E0Z	C27 H25 Cl N6 O3	COc1cc(ccc....
76	5NAP	Ki = 11.12 nM	DZ7	C24 H27 N O3	COc1cc2c(c....
77	1H22	Ki = 0.8 nM	E10	C28 H42 N4 O2	C1C[C@@H](....
78	5BWC	Ki = 0.061 uM	HBP	C19 H26 N4 O2	c1cc[n+](c....
79	1GQR	-	SAF	C10 H15 N O	C[C@@H](c1....
80	1DX6	ic50 = 652 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
81	2VJD	-	CCD	C8 H20 N O	C[C@H](CCC....
82	2V96	Ki = 29 uM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
83	5NAU	Ki = 29.86 nM	DZ0	C23 H25 N O2	COc1ccc2c(....
84	2VJA	-	CCD	C8 H20 N O	C[C@H](CCC....
85	1GPN	Ki = 0.334 uM	HUB	C16 H20 N2 O	CC1=C[C@H]....
86	6G1U	-	E1K	C14 H16 Cl N2	C[n+]1c2cc....
87	1JJB	-	PE7	C14 H30 O7 S	C(COCCOCCO....
88	6FQN	-	E2W	C23 H27 Cl N4 O2	c1cc2c(cc1....
89	1E66	Ki = 0.13 nM	HUX	C18 H19 Cl N2	CCC1=C[C@@....
90	1ZGC	ic50 = 38.8 nM	A2E	C32 H44 N4 O	c1ccc2c(c1....
91	3I6M	-	G3X	C24 H34 N2 O3	COc1ccc2c3....
92	6FLD	-	NAG	C8 H15 N O6	CC(=O)N[C@....
93	6G1V	-	E1N	C19 H22 Cl N2	CCC1=C[C@@....
94	1ZGB	ic50 = 8.8 nM	A1E	C32 H44 N4 O	c1ccc2c(c1....
95	1W4L	ic50 = 4 nM	GL8	C32 H37 N2 O5	COc1ccc2c3....
96	2C5G	-	ETM	C5 H14 N S	C[N+](C)(C....
97	3ZV7	-	NHG	C11 H14 N2 O	C[C@@]12CC....
98	2CKM	Kd = 77 fM	AA7	C33 H40 N4	c1ccc2c(c1....
99	1W76	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
100	1W6R	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
101	4EY5	-	HUP	C15 H18 N2 O	C/C=C/1[C@....
102	6O4X	-	AA	C13 H11 N2	c1ccc2c(c1....
103	4EY7	-	E20	C24 H29 N O3	COc1cc2c(c....
104	4M0E	Ki = 0.7 uM	1YL	C18 H14 O3	Cc1cccc2c1....
105	6O66	-	LND	C13 H16 N5 O2	c1c[n+](cc....
106	6O50	-	EBW	C27 H38 N2 O	C[N+](C)(C....
107	5HF9	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
108	6U34	Ki = 157 uM	PQV	C10 H19 N3 O2	C1CCCN(CC1....
109	5HFA	-	FP1	C7 H10 N2 O	CN1C=CC=C/....
110	6O5V	-	LND	C13 H16 N5 O2	c1c[n+](cc....
111	4EY6	-	GNT	C17 H21 N O3	C[N@@]1CC[....
112	6CQY	-	VX	C3 H9 O3 P	CCO[P@](=O....
113	6NEA	-	HLO	C15 H17 N5 O4	c1c[n+](cc....
114	4M0F	Ki = 1.7 nM	1YK	C29 H34 O9	C[C@@]12CC....
115	6CQW	Kd = 0.000000064 M	HI6	C14 H16 N4 O3	c1cc[n+](c....
116	6O4W	-	E20	C24 H29 N O3	COc1cc2c(c....
117	6CQU	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
118	6U37	-	PQV	C10 H19 N3 O2	C1CCCN(CC1....

50% Homology Family (124)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	6QAD	ic50 = 14 nM	HUZ	C25 H40 N4 O	CCCCN[C@@H....
2	4B0O	Ki = 7.3 uM	15F	C15 H14 Cl3 N2 O	[H]/N=C(/C....
3	6XTA	ic50 = 2.8 nM	O0Z	C30 H42 N4 O	CCCCN[C@@H....
4	4B0P	Ki = 44 uM	MF5	C14 H10 F5 N2 O	C[n+]1cccc....
5	6SAM	ic50 = 0.0645 uM	L3H	C21 H25 N2 O2	c1ccc(cc1)....
6	6QAB	ic50 = 6.2 nM	HUQ	C26 H42 N3 O	CCCC[N+](C....
7	5NN0	Kd = 11.1 pM	92H	C30 H37 N3 O	CN(C)CCN(C....
8	6QAE	ic50 = 3 nM	HUK	C26 H45 N3	CCCC[NH+](....
9	6I0B	ic50 = 9.1 nM	9A5	C30 H36 Cl N5 O	c1ccc2c(c1....
10	6EQQ	-	H19	C18 H21 Cl N3	c1cc2c(cc1....
11	6R6W	Ki = 18 nM	JUB	C35 H42 N7 O5 S	c1ccc(cc1)....
12	6EQP	Kd = 1.1 uM	BUW	C19 H24 N2 S	CCN(CC)[C@....
13	5DYW	ic50 = 4.9 nM	5HF	C26 H32 N2 O3 S	COCCN(C[C@....
14	1P0P	-	BCH	C9 H20 N O S	CCCC(=O)SC....
15	6R6V	Ki = 88 nM	JU5	C38 H45 N5 O3 S	CCN(CC)c1c....
16	1P0M	-	CHT	C5 H14 N O	C[N+](C)(C....
17	6EP4	Ki = 4.5 uM	DME	C16 H38 N2	C[N+](C)(C....
18	4AQD	-	GLY	C2 H5 N O2	C(C(=O)O)N
19	4BDS	Ki = 25 nM	THA	C13 H14 N2	c1ccc2c(c1....
20	6QAA	ic50 = 22 nM	HUN	C24 H38 N3 O	CCCC[NH2+]....
21	5EHQ	Ki = 33 pM	5O2	C41 H43 N8	c1ccc(cc1)....
22	1Q84	Ki = 8900 fM	TZ4	C42 H45 N8	c1ccc(cc1)....
23	4ARB	Kd = 1.3 uM	C57	C17 H26 N4 O4	CCN1CCC[C@....
24	4ARA	Kd = 0.9 uM	C56	C17 H26 N4 O4	CCN1CCC[C@....
25	4B80	ic50 = 40 uM	A36	C13 H21 F N2 O2 S	CCN(CC)CCN....
26	1N5R	Ki = 2.2 uM	PRM	C27 H34 N4	CC[N+](C)(....
27	5EHZ	Ki = 2.3 pM	5NZ	C41 H43 N8	c1ccc(cc1)....
28	2HA6	-	SCK	C14 H30 N2 O4	C[N+](C)(C....
29	2JF0	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
30	4B82	ic50 = 41 uM	B3Z	C12 H19 F N2 O2 S	CCN(CC)CCN....
31	2GYU	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
32	4B7Z	ic50 = 49 uM	Q4Q	C14 H24 N2 O2 S	CCN(CC)CCN....
33	2WHQ	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
34	1J07	Ki = 0.021 uM	DCU	C32 H44 N4	C[N+](C)(C....
35	1N5M	-	GMN	C30 H60 N3 O3	CC[N+](CC)....
36	3ZLV	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
37	5FOQ	-	GC8	C20 H22 Cl2 N2 O2	c1cc(ccc1C....
38	2GYW	-	OBI	C14 H16 N4 O3	c1c[n+](cc....
39	5FUM	-	SOF	C25 H33 N3 O2	CCN1CCN(CC....
40	2HA0	Kd = 0.037 mM	CHH	C8 H18 N O	CC(=O)CCC[....
41	5EIE	Ki = 23000 pM	TZ2	C15 H17 N5	c1ccc2c(c1....
42	4BTL	ic50 = 2.5 uM	5GZ	C18 H22 Cl N3 O5 S	CCN(CC)CCN....
43	4B85	ic50 = 88 uM	B3W	C12 H19 Cl N2 O2 S	CCN(CC)CCN....
44	5FPP	Kd = 100 uM	HI6	C14 H16 N4 O3	c1cc[n+](c....
45	2HA5	-	AT3	C7 H16 N O S	CC(=O)SCC[....
46	2GYV	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
47	5OV9	ic50 = 2.2 uM	CVI	C25 H30 N3	CN(C)c1ccc....
48	2HA2	Kd = 0.022 mM	SCK	C14 H30 N2 O4	C[N+](C)(C....
49	4B83	-	B3V	C13 H22 N2 O3 S	CCN(CC)CCN....
50	4A23	ic50 = 1.3 uM	C56	C17 H26 N4 O4	CCN1CCC[C@....
51	2HA3	Kd = 0.93 mM	CHT	C5 H14 N O	C[N+](C)(C....
52	2WU4	-	HBP	C19 H26 N4 O2	c1cc[n+](c....
53	1ODC	-	A8B	C30 H36 N4	c1ccc2c(c1....
54	1UT6	-	A8N	C21 H33 N3	c1ccc2c(c1....
55	6H14	-	FW8	C35 H35 N9 O2	c1ccc2c(c1....
56	1EVE	ic50 = 5.7 nM	E20	C24 H29 N O3	COc1cc2c(c....
57	1H23	Ki = 4.5 nM	E12	C30 H46 N4 O2	C1C[C@@H](....
58	1QTI	-	GNT	C17 H21 N O3	C[N@@]1CC[....
59	2C4H	-	AT3	C7 H16 N O S	CC(=O)SCC[....
60	2CEK	-	N8T	C34 H41 N3 S	c1ccc2c(c1....
61	2CMF	-	F11	C31 H36 N4	c1ccc2c(c1....
62	6EZG	-	C6K	C24 H27 Cl N2 O2	COc1c2cc[n....
63	2V97	Ki ~ 20 nM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
64	1VOT	Ki = 250 nM	HUP	C15 H18 N2 O	C/C=C/1[C@....
65	1GPK	Ki = 4.3 uM	HUP	C15 H18 N2 O	C/C=C/1[C@....
66	6H12	-	FJK	C37 H41 N9 O3	c1cc2c(c(c....
67	2WG1	-	FP1	C7 H10 N2 O	CN1C=CC=C/....
68	4TVK	-	TJH	C25 H22 Cl N3 O3	c1cc2c(c(c....
69	2VJB	-	CCD	C8 H20 N O	C[C@H](CCC....
70	3I6Z	-	G6X	C29 H34 N2 O6 S	COc1ccc2c3....
71	2ACK	-	EDR	C10 H16 N O	CC[N+](C)(....
72	2XI4	-	AFT	C17 H12 O6	COc1cc2c(c....
73	5E4T	Ki = 40 nM	MBT	C16 H18 N3 S	CN(C)c1ccc....
74	2C58	-	ETM	C5 H14 N S	C[N+](C)(C....
75	2VJC	-	CHH	C8 H18 N O	CC(=O)CCC[....
76	6G1W	-	E0Z	C27 H25 Cl N6 O3	COc1cc(ccc....
77	5NAP	Ki = 11.12 nM	DZ7	C24 H27 N O3	COc1cc2c(c....
78	1H22	Ki = 0.8 nM	E10	C28 H42 N4 O2	C1C[C@@H](....
79	5BWC	Ki = 0.061 uM	HBP	C19 H26 N4 O2	c1cc[n+](c....
80	1GQR	-	SAF	C10 H15 N O	C[C@@H](c1....
81	1DX6	ic50 = 652 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
82	2VJD	-	CCD	C8 H20 N O	C[C@H](CCC....
83	2V96	Ki = 29 uM	CFQ	C13 H19 As F3 N O3	C[As+](C)(....
84	5NAU	Ki = 29.86 nM	DZ0	C23 H25 N O2	COc1ccc2c(....
85	2VJA	-	CCD	C8 H20 N O	C[C@H](CCC....
86	1GPN	Ki = 0.334 uM	HUB	C16 H20 N2 O	CC1=C[C@H]....
87	6G1U	-	E1K	C14 H16 Cl N2	C[n+]1c2cc....
88	1JJB	-	PE7	C14 H30 O7 S	C(COCCOCCO....
89	6FQN	-	E2W	C23 H27 Cl N4 O2	c1cc2c(cc1....
90	1E66	Ki = 0.13 nM	HUX	C18 H19 Cl N2	CCC1=C[C@@....
91	1ZGC	ic50 = 38.8 nM	A2E	C32 H44 N4 O	c1ccc2c(c1....
92	3I6M	-	G3X	C24 H34 N2 O3	COc1ccc2c3....
93	6FLD	-	NAG	C8 H15 N O6	CC(=O)N[C@....
94	6G1V	-	E1N	C19 H22 Cl N2	CCC1=C[C@@....
95	1ZGB	ic50 = 8.8 nM	A1E	C32 H44 N4 O	c1ccc2c(c1....
96	1W4L	ic50 = 4 nM	GL8	C32 H37 N2 O5	COc1ccc2c3....
97	2C5G	-	ETM	C5 H14 N S	C[N+](C)(C....
98	3ZV7	-	NHG	C11 H14 N2 O	C[C@@]12CC....
99	2CKM	Kd = 77 fM	AA7	C33 H40 N4	c1ccc2c(c1....
100	1W76	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
101	1W6R	ic50 = 702 nM	GNT	C17 H21 N O3	C[N@@]1CC[....
102	1MX1	-	THA	C13 H14 N2	c1ccc2c(c1....
103	2H7C	-	SIA	C11 H19 N O9	CC(=O)N[C@....
104	1K4Y	-	4PN	C10 H20 N2	C1CCN(CC1)....
105	4EY5	-	HUP	C15 H18 N2 O	C/C=C/1[C@....
106	6O4X	-	AA	C13 H11 N2	c1ccc2c(c1....
107	4EY7	-	E20	C24 H29 N O3	COc1cc2c(c....
108	4M0E	Ki = 0.7 uM	1YL	C18 H14 O3	Cc1cccc2c1....
109	6O66	-	LND	C13 H16 N5 O2	c1c[n+](cc....
110	6O50	-	EBW	C27 H38 N2 O	C[N+](C)(C....
111	5HF9	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
112	6U34	Ki = 157 uM	PQV	C10 H19 N3 O2	C1CCCN(CC1....
113	5HFA	-	FP1	C7 H10 N2 O	CN1C=CC=C/....
114	6O5V	-	LND	C13 H16 N5 O2	c1c[n+](cc....
115	4EY6	-	GNT	C17 H21 N O3	C[N@@]1CC[....
116	6CQY	-	VX	C3 H9 O3 P	CCO[P@](=O....
117	6NEA	-	HLO	C15 H17 N5 O4	c1c[n+](cc....
118	4M0F	Ki = 1.7 nM	1YK	C29 H34 O9	C[C@@]12CC....
119	6CQW	Kd = 0.000000064 M	HI6	C14 H16 N4 O3	c1cc[n+](c....
120	6O4W	-	E20	C24 H29 N O3	COc1cc2c(c....
121	6CQU	-	HI6	C14 H16 N4 O3	c1cc[n+](c....
122	6U37	-	PQV	C10 H19 N3 O2	C1CCCN(CC1....
123	6ARX	-	FLC	C6 H5 O7	C(C(=O)[O-....
124	6ARY	-	FLC	C6 H5 O7	C(C(=O)[O-....

Polypharmacology

Similar Ligands (2D)

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

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

Similar Ligands (3D)

Ligand no: 1; Ligand: CCD; Similar ligands found: 278

No:	Ligand	Similarity coefficient
1	CHH	1.0000
2	GPJ	0.9964
3	4LR	0.9904
4	RTK	0.9863
5	GPF	0.9850
6	3S5	0.9822
7	NM3	0.9816
8	ACH	0.9806
9	CCE	0.9804
10	AT3	0.9771
11	NM2	0.9768
12	PC	0.9640
13	DHM	0.9627
14	IP8	0.9614
15	GUA	0.9574
16	13P	0.9572
17	PGH	0.9550
18	3PG	0.9547
19	NSB	0.9517
20	URP	0.9511
21	PEP	0.9509
22	152	0.9507
23	1HS	0.9492
24	G3P	0.9489
25	0VT	0.9483
26	9GB	0.9475
27	GVM	0.9471
28	G3H	0.9468
29	RUJ	0.9461
30	SEP	0.9446
31	HPV	0.9441
32	E4P	0.9436
33	GP9	0.9417
34	PGA	0.9406
35	OSE	0.9405
36	LTL	0.9402
37	HG3	0.9393
38	AKG	0.9382
39	MZT	0.9364
40	1SA	0.9358
41	URO	0.9348
42	FOM	0.9344
43	129	0.9328
44	R67	0.9326
45	OGA	0.9311
46	OEG	0.9303
47	1X4	0.9292
48	TSU	0.9285
49	CYX	0.9275
50	LUQ	0.9265
51	MSL	0.9265
52	GLU	0.9238
53	GLN	0.9234
54	1GP	0.9232
55	7BC	0.9228
56	PSE	0.9225
57	S2G	0.9222
58	AMS	0.9217
59	0L1	0.9205
60	0V5	0.9193
61	UN1	0.9185
62	ZGL	0.9182
63	KPC	0.9179
64	KVP	0.9170
65	SAN	0.9157
66	MHN	0.9153
67	3YP	0.9152
68	2HG	0.9150
69	X1S	0.9148
70	650	0.9147
71	3HG	0.9145
72	4J8	0.9143
73	KMH	0.9137
74	HMS	0.9136
75	3SL	0.9130
76	ONL	0.9116
77	2IT	0.9114
78	GGL	0.9114
79	OPE	0.9113
80	DGL	0.9110
81	LLQ	0.9110
82	GZ3	0.9109
83	9ON	0.9106
84	R9M	0.9101
85	CCU	0.9096
86	S8V	0.9090
87	OAA	0.9088
88	3PP	0.9078
89	NLP	0.9077
90	DGN	0.9074
91	7OD	0.9069
92	FCR	0.9069
93	11C	0.9064
94	AG2	0.9063
95	KVV	0.9063
96	AHN	0.9052
97	HPN	0.9050
98	6NA	0.9037
99	OKG	0.9031
100	PEQ	0.9026
101	9YT	0.9025
102	3OL	0.9020
103	MF3	0.9020
104	HSO	0.9019
105	DZA	0.9015
106	SHV	0.9015
107	PPR	0.9013
108	VKC	0.9009
109	QMP	0.9006
110	SIN	0.9001
111	2JJ	0.8995
112	N6C	0.8993
113	TIU	0.8992
114	DAV	0.8990
115	MPH	0.8989
116	MAH	0.8987
117	GWM	0.8983
118	HTX	0.8982
119	5OY	0.8978
120	ACA	0.8975
121	ENV	0.8970
122	A20	0.8969
123	LYS	0.8966
124	HIS	0.8966
125	3LR	0.8963
126	FBS	0.8955
127	49F	0.8954
128	IVL	0.8949
129	SHO	0.8944
130	HHI	0.8944
131	DHI	0.8944
132	DQY	0.8942
133	LYN	0.8942
134	PG3	0.8942
135	TIH	0.8933
136	MEQ	0.8933
137	XIZ	0.8931
138	MLT	0.8931
139	LMR	0.8926
140	MHO	0.8919
141	BHH	0.8913
142	DIR	0.8913
143	RP3	0.8911
144	M45	0.8904
145	GLY GLY	0.8900
146	SME	0.8894
147	2FT	0.8893
148	ORN	0.8892
149	16D	0.8892
150	FUM	0.8888
151	DYT	0.8886
152	PLU	0.8885
153	SHF	0.8882
154	HGA	0.8881
155	FK8	0.8880
156	Q9Z	0.8867
157	TCA	0.8867
158	EOU	0.8862
159	7C3	0.8861
160	TPO	0.8861
161	B85	0.8859
162	5XA	0.8858
163	CXP	0.8858
164	PG0	0.8857
165	AAS	0.8857
166	PAC	0.8856
167	DLT	0.8855
168	BHU	0.8854
169	2FM	0.8853
170	HCI	0.8846
171	HPS	0.8844
172	O45	0.8842
173	8GL	0.8842
174	PHU	0.8840
175	DLY	0.8839
176	5XB	0.8838
177	4WL	0.8838
178	AL0	0.8836
179	PO6	0.8835
180	DAL DAL	0.8834
181	DAR	0.8820
182	ARG	0.8820
183	NLE	0.8816
184	2BX	0.8816
185	DXP	0.8809
186	DEZ	0.8808
187	IXW	0.8804
188	3OM	0.8800
189	COI	0.8794
190	ALA ALA	0.8793
191	OOG	0.8791
192	SYM	0.8788
193	GLO	0.8786
194	NNH	0.8783
195	ONH	0.8781
196	4HP	0.8781
197	OK7	0.8779
198	F98	0.8777
199	HX2	0.8775
200	NF3	0.8773
201	DPN	0.8773
202	M4T	0.8772
203	MET	0.8772
204	SPV	0.8769
205	1SH	0.8766
206	SD4	0.8766
207	PIM	0.8765
208	SHI	0.8760
209	449	0.8759
210	K6V	0.8759
211	M6H	0.8754
212	4LW	0.8749
213	K34	0.8749
214	MUC	0.8748
215	4P5	0.8744
216	DER	0.8742
217	4MV	0.8742
218	CPZ	0.8742
219	PAH	0.8738
220	M4S	0.8738
221	4SX	0.8735
222	PMF	0.8735
223	PPY	0.8734
224	KMT	0.8728
225	HX4	0.8728
226	AEG	0.8726
227	DE5	0.8722
228	HIC	0.8722
229	S2P	0.8720
230	PIY	0.8719
231	J9N	0.8719
232	OCT	0.8710
233	H95	0.8709
234	ILO	0.8705
235	PHE	0.8701
236	BNL	0.8696
237	R2P	0.8694
238	HL5	0.8688
239	2RH	0.8686
240	4JC	0.8685
241	BNF	0.8677
242	PBA	0.8675
243	NFA	0.8672
244	DII	0.8671
245	MED	0.8665
246	MPV	0.8664
247	B40	0.8662
248	N9J	0.8657
249	AOT	0.8656
250	LR5	0.8655
251	HFA	0.8654
252	FOC	0.8646
253	LFC	0.8645
254	MSR	0.8638
255	Q07	0.8637
256	EVF	0.8636
257	M3H	0.8630
258	API	0.8627
259	LNO	0.8627
260	HF2	0.8624
261	DHY	0.8604
262	1BN	0.8597
263	FBF	0.8596
264	PRA	0.8596
265	TZP	0.8593
266	36E	0.8588
267	M44	0.8588
268	4LV	0.8585
269	F4E	0.8583
270	LLH	0.8582
271	SSB	0.8581
272	4ZA	0.8577
273	RAT	0.8562
274	HQJ	0.8555
275	XLS	0.8546
276	64Z	0.8525
277	1PS	0.8520
278	SNU	0.8518

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

Pocket No.: 1; Query (leader) PDB : 2CKM; Ligand: AA7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 1) in the query (biounit: 2ckm.bio1) has 45 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 2CKM; Ligand: AA7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 2) in the query (biounit: 2ckm.bio1) has 45 residues
No:	Leader PDB	Ligand	Sequence Similarity

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