Receptor
PDB id Resolution Class Description Source Keywords
3FR2 2.2 Å NON-ENZYME: BINDING N-BENZYL-INDOLO CARBOXYLIC ACIDS: DESIGN AND SYNTHESIS OF PO SELECTIVE ADIPOCYTE FATTY-ACID BINDING PROTEIN (A-FABP) INH HOMO SAPIENS SELECTIVE ADIPOCYTE FATTY-ACID BINDING PROTEIN (A-FABP) INHICYTOPLASM LIPID-BINDING NUCLEUS PHOSPHOPROTEIN POLYMORPTRANSPORT LIPID BINDING PROTEIN
Ref.: N-BENZYL-INDOLO CARBOXYLIC ACIDS: DESIGN AND SYNTHE POTENT AND SELECTIVE ADIPOCYTE FATTY-ACID BINDING P (A-FABP) INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 1745 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8CA A:501;
Valid;
none;
ic50 = 0.59 uM
305.37 C20 H19 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NNQ 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN ADIPOCYTE FATTY ACID BINDING PROT COMPLEX WITH ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-B IPHENYLYL)OXY)ACETIC ACID HOMO SAPIENS TRANSPORT LIPID-BINDING LIPID TRANSPORT
Ref.: POTENT AND SELECTIVE BIPHENYL AZOLE INHIBITORS OF A FATTY ACID BINDING PROTEIN (AFABP). BIOORG.MED.CHEM.LETT. V. 17 3511 2007
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 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....
70% Homology Family (74)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 6LJW - EHO C13 H11 N O2 c1ccc(cc1)....
25 6LJX Ki = 50690.3 nM EHO C13 H11 N O2 c1ccc(cc1)....
26 6LJU Kd = 60.1 nM EHU C20 H17 Cl N2 O2 CNc1ccc(c(....
27 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
28 6LJT Kd = 34.4 nM EH6 C19 H14 Cl N O2 c1ccc(cc1)....
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 6LJS Kd = 110.6 nM EHR C19 H15 N O2 c1ccc(cc1)....
32 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
33 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
34 6LJV Kd = 37.4 nM EHC C21 H16 Cl N O3 c1ccc(c(c1....
35 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
36 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
37 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
38 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
39 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
40 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
41 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
42 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
43 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
44 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
45 4WBK - STE C18 H36 O2 CCCCCCCCCC....
46 3WVM - STE C18 H36 O2 CCCCCCCCCC....
47 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
48 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
49 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
50 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
51 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
52 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
53 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
54 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
55 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
56 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
57 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
58 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
59 6XU5 - PLM C16 H32 O2 CCCCCCCCCC....
60 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
61 6XVQ - PLM C16 H32 O2 CCCCCCCCCC....
62 6XVY - PLM C16 H32 O2 CCCCCCCCCC....
63 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
64 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
65 6XVR - PLM C16 H32 O2 CCCCCCCCCC....
66 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
67 6XUA - PLM C16 H32 O2 CCCCCCCCCC....
68 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
69 6S2M - PLM C16 H32 O2 CCCCCCCCCC....
70 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
71 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
72 6S2S - PLM C16 H32 O2 CCCCCCCCCC....
73 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
74 6XUW - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (133)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 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 6LJW - EHO C13 H11 N O2 c1ccc(cc1)....
29 6LJX Ki = 50690.3 nM EHO C13 H11 N O2 c1ccc(cc1)....
30 6LJU Kd = 60.1 nM EHU C20 H17 Cl N2 O2 CNc1ccc(c(....
31 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
32 6LJT Kd = 34.4 nM EH6 C19 H14 Cl N O2 c1ccc(cc1)....
33 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
34 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
35 6LJS Kd = 110.6 nM EHR C19 H15 N O2 c1ccc(cc1)....
36 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
37 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
38 6LJV Kd = 37.4 nM EHC C21 H16 Cl N O3 c1ccc(c(c1....
39 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
40 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
41 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
42 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
43 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
44 2G78 - REA C20 H28 O2 CC1=C(C(CC....
45 2CBS ic50 = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
46 1CBS - REA C20 H28 O2 CC1=C(C(CC....
47 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
48 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
49 3CBS ic50 = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
50 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
51 2G7B - AZE C20 H30 CC=C(/C)C=....
52 6MOR - RET C20 H28 O CC1=C(C(CC....
53 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
54 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
55 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
56 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
57 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
58 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
59 4WBK - STE C18 H36 O2 CCCCCCCCCC....
60 3WVM - STE C18 H36 O2 CCCCCCCCCC....
61 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
62 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
63 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
64 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
68 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
70 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
71 3STM - PLM C16 H32 O2 CCCCCCCCCC....
72 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
73 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
74 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
75 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
76 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
77 6E6K - HVD C21 H30 O2 CCCCCc1cc(....
78 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
79 6E5W - HVD C21 H30 O2 CCCCCc1cc(....
80 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
81 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
82 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
83 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
84 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
85 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
86 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
87 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
88 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
89 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
90 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
91 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
92 6E6M Ki = 1662 nM 8CB C17 H22 O2 Cc1cc(c(c(....
93 6E5L Ki = 76.3 nM HVD C21 H30 O2 CCCCCc1cc(....
94 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
95 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
96 6E5T Ki = 236.3 nM HVJ C17 H22 O2 Cc1cc(cc(c....
97 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
98 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
99 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
100 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
101 1CRB - RTL C20 H30 O CC1=C(C(CC....
102 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
103 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
104 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
105 2RCT - RTL C20 H30 O CC1=C(C(CC....
106 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
107 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
108 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
109 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
110 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
111 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
112 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
113 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
114 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
115 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
116 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
117 6XU5 - PLM C16 H32 O2 CCCCCCCCCC....
118 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
119 6XVQ - PLM C16 H32 O2 CCCCCCCCCC....
120 6XVY - PLM C16 H32 O2 CCCCCCCCCC....
121 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
122 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
123 6XVR - PLM C16 H32 O2 CCCCCCCCCC....
124 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
125 6XUA - PLM C16 H32 O2 CCCCCCCCCC....
126 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
127 6S2M - PLM C16 H32 O2 CCCCCCCCCC....
128 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
129 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
130 6S2S - PLM C16 H32 O2 CCCCCCCCCC....
131 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
132 6XUW - PLM C16 H32 O2 CCCCCCCCCC....
133 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8CA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8CA 1 1
2 I4A 0.662162 0.791667
3 F8A 0.61039 0.863636
Similar Ligands (3D)
Ligand no: 1; Ligand: 8CA; Similar ligands found: 12
No: Ligand Similarity coefficient
1 C1L 0.9082
2 2AN 0.9044
3 5UV 0.8787
4 5UU 0.8775
5 5UX 0.8754
6 AN1 0.8734
7 5M8 0.8712
8 TE1 0.8648
9 JVE 0.8644
10 DLZ 0.8569
11 A0O 0.8564
12 E2R 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NNQ; Ligand: T4B; 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: 2nnq.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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