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Showing PDB: 2C4H

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Receptor | Ligand | View in 3D

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

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      Structure Biounit | Ligand Information

PDB           : .ZIP | .CSV

Family 90% : .ZIP | .CSV

Class         : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2C4H	2.15 Å	EC: 3.1.1.7	TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH 500 ACETYLTHIOCHOLINE	TORPEDO CALIFORNICA	HYDROLASE SERINE ESTERASE SYNAPSE MEMBRANE NEUROTRANSMITCLEAVAGE ALPHA/BETA HYDROLASE SUBSTRATE- INHIBITION ALTESPLICING GLYCOPROTEIN GPI-ANCHOR LIPOPROTEIN NEUROTRANSDEGRADATION
Ref.:	STRUCTURAL INSIGHTS INTO SUBSTRATE TRAFFIC AND INHI ACETYLCHOLINESTERASE. EMBO J. V. 25 2746 2006

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
ACE	A:1543;	Invalid;	none;	submit data		44.053	C2 H4 O	CC=O
ACT	A:1555;	Invalid;	none;	submit data		59.044	C2 H3 O2	CC(=O...
AT3	A:1540; A:1541;	Valid; Valid;	none; none;	submit data		162.273	C7 H16 N O S	CC(=O...
CL	A:1544; A:1545; A:1546; A:1547; A:1548; A:1549; A:1550; A:1551; A:1552; A:1553; A:1554;	Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid;	none; none; none; none; none; none; none; none; none; none; none;	submit data		35.453	Cl	[Cl-]
NAG	A:1536; A:1537;	Invalid; Invalid;	none; none;	submit data		221.208	C8 H15 N O6	CC(=O...
PGE	A:1538; A:1539;	Invalid; Invalid;	none; none;	submit data		150.173	C6 H14 O4	C(COC...

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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: AT3; Similar ligands found: 3

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	AT3	1	1
2	QFJ	0.516129	0.875
3	BCH	0.470588	0.818182

Similar Ligands (3D)

Ligand no: 1; Ligand: AT3; Similar ligands found: 368

No:	Ligand	Similarity coefficient
1	RTK	0.9890
2	4LR	0.9827
3	IP8	0.9807
4	3S5	0.9798
5	NM3	0.9792
6	CCD	0.9771
7	GPJ	0.9766
8	CHH	0.9732
9	GPF	0.9701
10	NM2	0.9699
11	ACH	0.9676
12	CCE	0.9668
13	HBU	0.9588
14	3PG	0.9541
15	152	0.9539
16	LUQ	0.9534
17	1SH	0.9526
18	MSL	0.9509
19	DHM	0.9500
20	13P	0.9486
21	FOM	0.9481
22	NSB	0.9468
23	GUA	0.9468
24	PC	0.9463
25	HPV	0.9445
26	PGH	0.9431
27	9GB	0.9428
28	OSE	0.9423
29	LTL	0.9423
30	SEP	0.9418
31	HMS	0.9418
32	RUJ	0.9415
33	G3P	0.9408
34	G3H	0.9408
35	129	0.9403
36	1HS	0.9402
37	GVM	0.9374
38	GP9	0.9369
39	E4P	0.9363
40	1GP	0.9356
41	MZT	0.9348
42	CYX	0.9336
43	HG3	0.9318
44	PEP	0.9316
45	URP	0.9307
46	9X6	0.9306
47	AKG	0.9296
48	PLU	0.9288
49	2FM	0.9278
50	GLU	0.9273
51	0VT	0.9265
52	7BC	0.9242
53	8EW	0.9228
54	OEG	0.9223
55	KVP	0.9218
56	ZGL	0.9209
57	KMH	0.9194
58	0L1	0.9194
59	KPC	0.9182
60	1SA	0.9181
61	GLN	0.9179
62	BHU	0.9176
63	NLP	0.9176
64	KPA	0.9175
65	URO	0.9163
66	DGL	0.9161
67	2IT	0.9160
68	MPH	0.9150
69	MHN	0.9147
70	ONL	0.9141
71	OGA	0.9138
72	9YT	0.9137
73	3HG	0.9135
74	GGL	0.9131
75	2HG	0.9131
76	PGA	0.9125
77	DAR	0.9123
78	GLO	0.9116
79	MES	0.9110
80	3OM	0.9110
81	11C	0.9100
82	650	0.9098
83	SHV	0.9096
84	UN1	0.9095
85	9ON	0.9094
86	S2G	0.9094
87	KVV	0.9092
88	3OL	0.9092
89	R9M	0.9085
90	N6C	0.9082
91	2BX	0.9079
92	ENV	0.9078
93	ACA	0.9075
94	PSE	0.9071
95	0V5	0.9070
96	DGN	0.9068
97	1X4	0.9067
98	IVL	0.9066
99	SHO	0.9062
100	PEQ	0.9060
101	QMP	0.9059
102	LEU	0.9053
103	AG2	0.9047
104	LYS	0.9044
105	9J3	0.9043
106	HPN	0.9039
107	CCU	0.9035
108	5RP	0.9035
109	LMR	0.9035
110	AHN	0.9033
111	PG3	0.9030
112	7OD	0.9026
113	F98	0.9025
114	3SL	0.9019
115	6NA	0.9015
116	KDG	0.9014
117	DIR	0.9013
118	MHO	0.9013
119	DAV	0.9010
120	MF3	0.9005
121	S8V	0.9004
122	3LR	0.9003
123	AL0	0.9003
124	PPR	0.8998
125	O45	0.8998
126	8K2	0.8997
127	VKC	0.8996
128	3YP	0.8996
129	ORN	0.8993
130	SME	0.8992
131	ASP	0.8991
132	DLY	0.8988
133	HGA	0.8987
134	HTX	0.8985
135	OOG	0.8983
136	HIS	0.8983
137	DLT	0.8976
138	7C3	0.8974
139	GZ3	0.8973
140	OKG	0.8971
141	X1S	0.8970
142	HHI	0.8969
143	DHI	0.8969
144	DZA	0.8969
145	B85	0.8967
146	49F	0.8963
147	5XB	0.8963
148	SPV	0.8960
149	OAA	0.8957
150	ASN	0.8954
151	OCA	0.8951
152	2PG	0.8932
153	DAL DAL	0.8931
154	XIZ	0.8929
155	TPO	0.8928
156	IXW	0.8922
157	PMF	0.8921
158	DEZ	0.8919
159	ALA ALA	0.8915
160	HCI	0.8913
161	Q9Z	0.8912
162	ITN	0.8912
163	LNO	0.8908
164	HL5	0.8908
165	PAC	0.8907
166	R67	0.8906
167	RAT	0.8903
168	3PP	0.8901
169	LYN	0.8901
170	GLY GLY	0.8901
171	TSU	0.8900
172	TIH	0.8893
173	HPS	0.8892
174	ONH	0.8892
175	MLT	0.8887
176	CMS	0.8886
177	RBL	0.8883
178	PO6	0.8879
179	PMB	0.8878
180	SIN	0.8876
181	SPA	0.8874
182	DQY	0.8872
183	5XA	0.8870
184	QY9	0.8869
185	MEQ	0.8868
186	MAE	0.8866
187	GWM	0.8864
188	FBW	0.8864
189	FOC	0.8862
190	DXP	0.8862
191	SYC	0.8861
192	AMS	0.8860
193	FK8	0.8859
194	IAR	0.8857
195	ARG	0.8857
196	TIU	0.8856
197	PBA	0.8856
198	IZC	0.8852
199	CXP	0.8848
200	SYM	0.8846
201	FBS	0.8844
202	NF3	0.8843
203	MAH	0.8842
204	J0Z	0.8842
205	SD4	0.8841
206	BHH	0.8840
207	LLQ	0.8838
208	FB2	0.8830
209	4TB	0.8828
210	16D	0.8826
211	TEO	0.8826
212	2CO	0.8824
213	M45	0.8823
214	MUC	0.8821
215	EOU	0.8820
216	449	0.8820
217	ICF	0.8819
218	SAN	0.8819
219	KMT	0.8818
220	MET	0.8815
221	PZI	0.8813
222	Q03	0.8810
223	DER	0.8810
224	LX1	0.8804
225	AFS	0.8802
226	S7A	0.8802
227	OPE	0.8799
228	MDN	0.8798
229	TZP	0.8791
230	RNS	0.8790
231	GOJ	0.8788
232	CIR	0.8785
233	4J8	0.8785
234	SRT	0.8784
235	A20	0.8781
236	2PN	0.8780
237	NLE	0.8780
238	FCR	0.8779
239	MLE	0.8779
240	JYD	0.8779
241	4MV	0.8778
242	MPJ	0.8777
243	PG0	0.8776
244	6XA	0.8772
245	PSJ	0.8767
246	TAR	0.8767
247	HIO	0.8764
248	TYL	0.8763
249	COI	0.8761
250	8GL	0.8759
251	URS	0.8757
252	SOL	0.8755
253	FUM	0.8755
254	K6V	0.8752
255	SSB	0.8748
256	OCT	0.8748
257	CS2	0.8747
258	BNS	0.8746
259	PAH	0.8743
260	DS0	0.8742
261	2RH	0.8739
262	HSO	0.8737
263	1BN	0.8736
264	H95	0.8735
265	HF2	0.8735
266	40E	0.8734
267	MED	0.8732
268	K7M	0.8731
269	7WG	0.8730
270	173	0.8726
271	XCZ	0.8726
272	IOM	0.8724
273	HY1	0.8724
274	4HP	0.8721
275	41K	0.8720
276	ILO	0.8719
277	TCA	0.8718
278	HX2	0.8718
279	HFA	0.8716
280	7A8	0.8716
281	GCO	0.8712
282	A3M	0.8712
283	RSO	0.8706
284	HSM	0.8706
285	B3M	0.8705
286	MSE	0.8705
287	SMN	0.8704
288	M4S	0.8698
289	3OC	0.8698
290	M6H	0.8696
291	PHE	0.8691
292	XBT	0.8689
293	MZW	0.8688
294	9RW	0.8687
295	PPY	0.8686
296	UY7	0.8685
297	2FT	0.8683
298	51R	0.8683
299	4JC	0.8681
300	AAS	0.8681
301	DPN	0.8677
302	8OZ	0.8675
303	1PS	0.8669
304	7N0	0.8669
305	HYP	0.8664
306	SHF	0.8661
307	1DV	0.8661
308	3QM	0.8658
309	PPT	0.8653
310	Q07	0.8653
311	FIX	0.8650
312	Q02	0.8649
313	RMN	0.8646
314	3HP	0.8646
315	PDC	0.8644
316	GGB	0.8643
317	FQI	0.8641
318	GJZ	0.8640
319	R2P	0.8638
320	P58	0.8637
321	FBV	0.8637
322	HSE	0.8635
323	M4T	0.8634
324	OK7	0.8631
325	DHS	0.8630
326	FBJ	0.8630
327	BNF	0.8629
328	D5X	0.8624
329	RJY	0.8624
330	GRO	0.8623
331	K34	0.8622
332	HPP	0.8621
333	3PO	0.8616
334	FAN	0.8616
335	BHO	0.8613
336	0OC	0.8611
337	X0V	0.8611
338	API	0.8611
339	M58	0.8608
340	PRA	0.8605
341	258	0.8604
342	268	0.8604
343	ZBT	0.8602
344	TZL	0.8602
345	Q06	0.8602
346	NPO	0.8599
347	PEA	0.8596
348	GLY ALA	0.8594
349	YCP	0.8581
350	PHU	0.8580
351	AMH	0.8577
352	PPV	0.8576
353	L14	0.8575
354	BP9	0.8571
355	PH3	0.8569
356	J9N	0.8569
357	9SE	0.8565
358	CXF	0.8560
359	TLA	0.8554
360	ISZ	0.8553
361	HCS	0.8547
362	SHI	0.8541
363	CFI	0.8541
364	TYE	0.8538
365	F9P	0.8533
366	KTA	0.8530
367	NIZ	0.8530
368	DHY	0.8515

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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