Receptor
PDB id Resolution Class Description Source Keywords
5D48 1.81 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF FABP4 IN COMPLEX WITH 3-{5-CYCLOPROPYL- DIMETHYL-1H-PYRAZOL-4-YL)-2-[3-(PROPAN-2-YLOXY) PHENYL]-1H-Y L}PROPANOIC ACID HOMO SAPIENS FATTY ACID BINDING PROTEIN LIPID BINDING PROTEIN
Ref.: INTERACTION ANALYSIS OF FABP4 INHIBITORS BY X-RAY CRYSTALLOGRAPHY AND FRAGMENT MOLECULAR ORBITAL ANAL ACS MED.CHEM.LETT. V. 7 435 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L96 A:201;
Valid;
none;
Ki = 0.03 uM
457.564 C28 H31 N3 O3 Cc1c(...
PO4 A:202;
A:203;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D48 1.81 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF FABP4 IN COMPLEX WITH 3-{5-CYCLOPROPYL- DIMETHYL-1H-PYRAZOL-4-YL)-2-[3-(PROPAN-2-YLOXY) PHENYL]-1H-Y L}PROPANOIC ACID HOMO SAPIENS FATTY ACID BINDING PROTEIN LIPID BINDING PROTEIN
Ref.: INTERACTION ANALYSIS OF FABP4 INHIBITORS BY X-RAY CRYSTALLOGRAPHY AND FRAGMENT MOLECULAR ORBITAL ANAL ACS MED.CHEM.LETT. V. 7 435 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
2 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
3 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
4 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
70% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
23 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
24 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
25 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
26 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
27 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
28 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
29 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
30 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
31 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
32 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
33 4WBK - STE C18 H36 O2 CCCCCCCCCC....
34 3WVM - STE C18 H36 O2 CCCCCCCCCC....
35 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
36 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
37 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
38 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
39 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
40 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
41 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
42 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
43 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
44 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
45 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
46 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
47 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
48 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
49 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
50 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
51 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
50% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
22 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
23 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
24 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
25 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
26 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
27 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
28 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
29 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
30 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
31 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
32 2G78 - REA C20 H28 O2 CC1=C(C(CC....
33 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
34 1CBS - REA C20 H28 O2 CC1=C(C(CC....
35 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
36 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
37 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
38 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
39 2G7B - AZE C20 H30 CC=C(/C)C=....
40 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
41 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
42 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
43 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
44 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
45 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
46 4WBK - STE C18 H36 O2 CCCCCCCCCC....
47 3WVM - STE C18 H36 O2 CCCCCCCCCC....
48 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
49 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
50 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
51 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
52 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
53 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
54 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
55 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
56 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
57 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
58 3STM - PLM C16 H32 O2 CCCCCCCCCC....
59 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
61 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
62 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
64 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
65 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
66 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
67 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
68 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
69 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
70 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
71 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
72 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
73 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
74 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
76 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
77 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
78 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
79 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
80 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
81 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
82 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
83 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
84 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
85 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
89 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
90 1CRB - RTL C20 H30 O CC1=C(C(CC....
91 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
92 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
94 2RCT - RTL C20 H30 O CC1=C(C(CC....
95 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
96 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
97 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
98 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
99 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
100 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
101 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
102 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
103 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
104 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L96; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 L96 1 1
2 57P 0.5 0.706897
3 L19 0.448276 0.790323
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D48; Ligand: L96; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 5d48.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.008927 0.43564 None
2 1N9L FMN 0.00248 0.43026 None
3 2AG4 LP3 0.005536 0.42691 None
4 2AG4 OLA 0.004929 0.42691 None
5 3TAY MN0 0.001414 0.42314 None
6 4EES FMN 0.003697 0.41902 None
7 3KRR DQX 0.002665 0.44231 1.97368
8 4XBT FLC 0.01686 0.40295 1.97368
9 1QKQ MAN 0.00008235 0.52696 2.11268
10 3FW4 CAQ 0.002843 0.40436 2.24719
11 5D9G GLU ASN LEU TYR PHE GLN 0.0004167 0.4964 2.63158
12 1GT4 UNA 0.001212 0.45261 2.63158
13 1NSZ GLC 0.01172 0.42256 2.63158
14 4UWJ MYA 0.02486 0.40065 2.63158
15 4UWJ 7L5 0.02486 0.40065 2.63158
16 2PNC CLU 0.002135 0.47229 3.28947
17 4IAW LIZ 0.001544 0.46207 3.28947
18 3ZJX BOG 0.006042 0.4477 3.28947
19 4DSU BZI 0.01116 0.43133 3.28947
20 3AGC RCC 0.002418 0.4123 3.28947
21 5XNA SHV 0.000002866 0.40082 3.62319
22 1SQI 869 0.005271 0.42302 3.94737
23 1GQG DCD 0.0006019 0.42224 3.94737
24 2R5V HHH 0.009823 0.418 3.94737
25 3G5D 1N1 0.008289 0.41556 3.94737
26 3AVR OGA 0.03387 0.40436 4.51977
27 2XG5 EC2 0.007916 0.44281 4.60526
28 2XG5 EC5 0.007916 0.44281 4.60526
29 5DEY 59T 0.00561 0.42133 4.60526
30 5HA0 LTD 0.001629 0.41753 4.60526
31 1B09 PC 0.02364 0.4126 4.60526
32 5U98 1KX 0.01592 0.40605 4.60526
33 5L2J 6UL 0.02138 0.40358 4.60526
34 5L2J 70E 0.02275 0.40358 4.60526
35 4QM9 CYS 0.03433 0.40164 4.60526
36 3T50 FMN 0.003653 0.42279 4.6875
37 1DZK PRZ 0.001499 0.44834 5.26316
38 5HCY 60D 0.003634 0.42219 5.43807
39 4KBA 1QM 0.01178 0.42246 5.92105
40 2WSA MYA 0.032 0.40371 5.92105
41 2WSA 646 0.032 0.40371 5.92105
42 5KR7 6X9 0.02612 0.40086 5.92105
43 2V0U FMN 0.003762 0.42222 6.16438
44 2Z6C FMN 0.002373 0.43111 6.20155
45 5EFW FMN 0.002946 0.42694 6.2069
46 5DJU FMN 0.005695 0.41085 6.2069
47 1OUK 084 0.02496 0.41492 6.57895
48 4RF7 ARG 0.007128 0.40047 6.57895
49 1W2D ADP 0.02516 0.40168 7.23684
50 3JQ3 ADP 0.001928 0.45728 7.89474
51 3PUR 2HG 0.00394 0.45488 7.89474
52 1N5S ADL 0.01153 0.40723 8.03571
53 2CYC TYR 0.004817 0.44957 8.55263
54 5T96 79J 0.008255 0.44011 8.55263
55 1M6P M6P 0.03455 0.40236 8.55263
56 3B00 16A 0.02703 0.40011 9.19118
57 4FFG 0U8 0.02422 0.40788 9.21053
58 2GWH PCI 0.01895 0.40785 9.21053
59 4FFG LBS 0.0118 0.40398 9.21053
60 5MRH Q9Z 0.005185 0.44065 9.86842
61 2JBM SRT 0.01234 0.4233 9.86842
62 3P7N FMN 0.008284 0.40697 9.86842
63 2OVD DAO 0.0001516 0.52963 11.8421
64 2VDF OCT 0.0001925 0.49634 11.8577
65 4BG4 ADP 0.002402 0.43477 12.5
66 4P8K 38C 0.01819 0.40481 13.1579
67 3BRN SRO 0.03592 0.40425 13.3758
68 2G30 ALA ALA PHE 0.0001614 0.49618 13.8158
69 5C5T AKG 0.0051 0.44102 13.8158
70 4J25 OGA 0.04116 0.40054 13.8158
71 2XXP DSL 0.0217 0.40566 14.4737
72 4OCT AKG 0.02564 0.40126 15.7895
73 4CJN QNZ 0.008709 0.43478 16.4474
74 4ITH RCM 0.004173 0.41673 17.1053
75 2PR5 FMN 0.005239 0.41583 21.9697
76 4KTP BGC 0.01975 0.41662 25.6579
77 1LFO OLA 0.00257 0.42958 32.8125
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