Receptor
PDB id Resolution Class Description Source Keywords
4AZQ 2 Å NON-ENZYME: BINDING MURINE EPIDERMAL FATTY ACID-BINDING PROTEIN (FABP5) IN COMPL THE ENDOCANNABINOID 2-ARACHIDONOYLGLYCEROL MUS MUSCULUS LIPID BINDING PROTEIN LIPID CARRIER PROTEIN ENDOCANNABINOIANANDAMIDE BETA-BARREL BETA-CLAMSHELL DOMAIN SWAPPING
Ref.: CRYSTALLOGRAPHIC STUDY OF FABP5 AS AN INTRACELLULAR ENDOCANNABINOID TRANSPORTER. ACTA CRYSTALLOGR.,SECT.D V. 70 290 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1137;
Invalid;
none;
submit data
35.453 Cl [Cl-]
G2A A:1136;
Valid;
none;
submit data
386.609 C23 H46 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZP 2.1 Å NON-ENZYME: BINDING MURINE EPIDERMAL FATTY ACID-BINDING PROTEIN (FABP5) IN COMPL THE ENDOCANNABINOID ANANDAMIDE MUS MUSCULUS LIPID BINDING PROTEIN LIPID CARRIER PROTEIN 2-ARACHIDONOYLBETA-BARREL BETA-CLAMSHELL DOMAIN SWAPPING
Ref.: CRYSTALLOGRAPHIC STUDY OF FABP5 AS AN INTRACELLULAR ENDOCANNABINOID TRANSPORTER. ACTA CRYSTALLOGR.,SECT.D V. 70 290 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 544 families.
1 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
2 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
70% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 420 families.
1 1G74 Kd = 0.3 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3FR5 ic50 = 0.069 uM I4A C22 H22 N2 O3 c1cc(cc(c1....
3 1LIE - PPI C3 H6 O2 CCC(=O)O
4 3FR4 ic50 = 0.049 uM F8A C21 H18 F3 N O2 c1ccc(c(c1....
5 2HNX - PLM C16 H32 O2 CCCCCCCCCC....
6 1ADL Kd = 4.4 uM ACD C20 H32 O2 CCCCCC=C/C....
7 5EDB Ki = 0.1 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
8 1TOU ic50 = 1 uM B1V C12 H14 F3 N3 O2 S c1c(nc(nc1....
9 1LID - OLA C18 H34 O2 CCCCCCCCC=....
10 1LIF - STE C18 H36 O2 CCCCCCCCCC....
11 3JSQ - HNE C9 H16 O2 CCCCC[C@H]....
12 1TOW ic50 = 0.57 uM CRZ C16 H15 N O2 c1ccc2c(c1....
13 5EDC Ki = 0.022 uM 5M7 C21 H19 Cl N2 O2 c1ccc(cc1)....
14 5HZ8 Ki = 0.016 uM 65Z C21 H18 Cl2 N2 O2 c1ccc(cc1)....
15 3HK1 Ki = 0.67 uM B64 C14 H11 N O5 S2 COC(=O)c1c....
16 1LIC - PPI C3 H6 O2 CCC(=O)O
17 2NNQ Ki < 2 nM T4B C31 H26 N2 O3 CCc1c(c(nn....
18 3FR2 ic50 = 0.59 uM 8CA C20 H19 N O2 c1ccc(cc1)....
19 2ANS Kd = 1.2 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
20 5HZ6 Ki = 0.016 uM 65Y C22 H22 Cl N O2 CC(C)c1ccc....
21 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
22 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
23 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
24 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
25 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
26 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
27 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
28 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
29 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
30 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
31 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
32 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
33 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
34 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
35 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
36 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
37 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
38 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
39 4WBK - STE C18 H36 O2 CCCCCCCCCC....
40 3WVM - STE C18 H36 O2 CCCCCCCCCC....
41 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
42 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
43 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
44 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
45 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
46 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
47 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
48 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
49 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
50 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
51 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
52 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
53 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
54 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
55 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
56 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
57 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
58 6S2M - PLM C16 H32 O2 CCCCCCCCCC....
59 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
60 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
61 6S2S - PLM C16 H32 O2 CCCCCCCCCC....
62 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 1G74 Kd = 0.3 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3FR5 ic50 = 0.069 uM I4A C22 H22 N2 O3 c1cc(cc(c1....
3 1LIE - PPI C3 H6 O2 CCC(=O)O
4 3FR4 ic50 = 0.049 uM F8A C21 H18 F3 N O2 c1ccc(c(c1....
5 2HNX - PLM C16 H32 O2 CCCCCCCCCC....
6 1ADL Kd = 4.4 uM ACD C20 H32 O2 CCCCCC=C/C....
7 5EDB Ki = 0.1 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
8 1TOU ic50 = 1 uM B1V C12 H14 F3 N3 O2 S c1c(nc(nc1....
9 1LID - OLA C18 H34 O2 CCCCCCCCC=....
10 1LIF - STE C18 H36 O2 CCCCCCCCCC....
11 3JSQ - HNE C9 H16 O2 CCCCC[C@H]....
12 1TOW ic50 = 0.57 uM CRZ C16 H15 N O2 c1ccc2c(c1....
13 5EDC Ki = 0.022 uM 5M7 C21 H19 Cl N2 O2 c1ccc(cc1)....
14 5HZ8 Ki = 0.016 uM 65Z C21 H18 Cl2 N2 O2 c1ccc(cc1)....
15 3HK1 Ki = 0.67 uM B64 C14 H11 N O5 S2 COC(=O)c1c....
16 1LIC - PPI C3 H6 O2 CCC(=O)O
17 2NNQ Ki < 2 nM T4B C31 H26 N2 O3 CCc1c(c(nn....
18 3FR2 ic50 = 0.59 uM 8CA C20 H19 N O2 c1ccc(cc1)....
19 2ANS Kd = 1.2 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
20 5HZ6 Ki = 0.016 uM 65Y C22 H22 Cl N O2 CC(C)c1ccc....
21 5L8O - CHD C24 H40 O5 C[C@H](CCC....
22 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
23 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
24 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
25 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
26 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
27 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
28 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
29 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
30 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
31 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
32 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
33 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
34 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
35 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
36 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
37 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
38 2G78 - REA C20 H28 O2 CC1=C(C(CC....
39 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
40 1CBS - REA C20 H28 O2 CC1=C(C(CC....
41 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
42 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
43 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
44 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
45 2G7B - AZE C20 H30 CC=C(/C)C=....
46 6MOR - RET C20 H28 O CC1=C(C(CC....
47 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
48 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
49 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
50 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
51 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
52 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
53 4WBK - STE C18 H36 O2 CCCCCCCCCC....
54 3WVM - STE C18 H36 O2 CCCCCCCCCC....
55 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
56 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
57 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
58 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
59 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
61 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
62 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
64 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
65 3STM - PLM C16 H32 O2 CCCCCCCCCC....
66 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
68 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
69 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
70 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
71 6E6K - HVD C21 H30 O2 CCCCCc1cc(....
72 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
73 6E5W - HVD C21 H30 O2 CCCCCc1cc(....
74 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
75 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
76 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
77 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
78 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
79 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
80 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
81 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
82 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
83 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
84 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
85 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
86 6E6M Ki = 1662 nM 8CB C17 H22 O2 Cc1cc(c(c(....
87 6E5L Ki = 76.3 nM HVD C21 H30 O2 CCCCCc1cc(....
88 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
89 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
90 6E5T Ki = 236.3 nM HVJ C17 H22 O2 Cc1cc(cc(c....
91 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
92 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
93 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
94 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
95 1CRB - RTL C20 H30 O CC1=C(C(CC....
96 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
97 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
98 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
99 2RCT - RTL C20 H30 O CC1=C(C(CC....
100 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
101 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
102 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
103 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
104 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
105 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
106 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
107 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
108 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
109 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
110 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
111 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
112 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
113 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
114 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
115 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
116 6S2M - PLM C16 H32 O2 CCCCCCCCCC....
117 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
118 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
119 6S2S - PLM C16 H32 O2 CCCCCCCCCC....
120 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
121 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G2A; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 2JT 1 1
2 G2A 1 1
3 1EM 0.711111 0.878788
4 L2C 0.711111 0.878788
5 DDR 0.711111 0.878788
6 FAW 0.711111 0.878788
7 DGA 0.711111 0.878788
8 TGL 0.622222 0.764706
9 LBR 0.615385 0.852941
10 DAO FTT 0.56 0.647059
11 GYM 0.531915 0.909091
12 1QW 0.531915 0.909091
13 6PH 0.527273 0.659091
14 F57 0.527273 0.659091
15 7PH 0.527273 0.659091
16 3PH 0.527273 0.659091
17 LPP 0.527273 0.659091
18 PX2 0.517857 0.636364
19 PX8 0.517857 0.636364
20 7P9 0.517857 0.659091
21 8ND 0.5 0.627907
22 PA8 0.5 0.636364
23 LHG 0.5 0.666667
24 PGT 0.5 0.666667
25 BQ9 0.492063 0.852941
26 14U 0.477273 0.6
27 M7U 0.47619 0.659091
28 CD4 0.467742 0.659091
29 PD7 0.464286 0.659091
30 AGA 0.461538 0.666667
31 CDL 0.460317 0.613636
32 CUY 0.456522 0.625
33 CNS 0.456522 0.625
34 6UL 0.456522 0.625
35 PCJ 0.455882 0.604167
36 D21 0.453125 0.644444
37 OLC 0.446429 0.882353
38 OLB 0.446429 0.882353
39 D3D 0.43662 0.652174
40 PGW 0.43662 0.652174
41 CN3 0.434783 0.659091
42 PGV 0.430556 0.652174
43 DR9 0.430556 0.652174
44 PII 0.426471 0.612245
45 P6L 0.424658 0.652174
46 PGK 0.424658 0.625
47 MVC 0.421053 0.882353
48 OZ2 0.418919 0.652174
49 NKO 0.410714 0.659091
50 NKN 0.410714 0.659091
51 PGM 0.409836 0.681818
52 PJZ 0.409091 0.685714
53 P3A 0.407895 0.652174
54 DGG 0.407895 0.625
55 T80 0.407407 0.705882
56 CN6 0.405797 0.659091
57 78M 0.403509 0.882353
58 78N 0.403509 0.882353
59 44E 0.403509 0.659091
60 TWN 0.403226 0.615385
61 KTC 0.4 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZP; Ligand: A9M; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4azp.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5XNA SHV 2.89855
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