Receptor
PDB id Resolution Class Description Source Keywords
2nnj 2.28 Å EC: 1.14.14.1 CYP2C8DH COMPLEXED WITH FELODIPINE HOMO SAPIENS CYP2C8; HUMAN P450 2C8; MONOOXYGENASES; FELODIPINE; PLENDIL;INHIBITOR COMPLEX; PALMITIC ACID OXIDOREDUCTASEELECTRON T
Ref.: DETERMINANTS OF CYTOCHROME P450 2C8 SUBSTRATE BINDI STRUCTURES OF COMPLEXES WITH MONTELUKAST, TROGLITAZ FELODIPINE, AND 9-CIS-RETINOIC ACID. J.BIOL.CHEM. V. 283 17227 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
225 A:501;
Valid;
none;
Ki = 90 nM
384.254 C18 H19 Cl2 N O4 CCOC(...
HEM A:500;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PLM A:502;
Invalid;
none;
submit data
256.424 C16 H32 O2 CCCCC...
SO4 A:503;
A:504;
A:505;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NNJ 2.28 Å EC: 1.14.14.1 CYP2C8DH COMPLEXED WITH FELODIPINE HOMO SAPIENS CYP2C8; HUMAN P450 2C8; MONOOXYGENASES; FELODIPINE; PLENDIL;INHIBITOR COMPLEX; PALMITIC ACID OXIDOREDUCTASEELECTRON T
Ref.: DETERMINANTS OF CYTOCHROME P450 2C8 SUBSTRATE BINDI STRUCTURES OF COMPLEXES WITH MONTELUKAST, TROGLITAZ FELODIPINE, AND 9-CIS-RETINOIC ACID. J.BIOL.CHEM. V. 283 17227 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
2 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
3 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
4 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
6 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
7 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
8 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
9 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
10 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
11 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
12 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
13 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
14 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
15 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
16 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
17 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
18 2P85 - IND C8 H7 N c1ccc2c(c1....
19 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
20 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
21 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
22 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
23 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
24 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
25 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
26 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
27 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
2 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
3 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
4 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
6 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
7 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
8 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
9 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
10 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
11 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
12 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
13 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
14 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
15 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
16 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
17 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
18 2P85 - IND C8 H7 N c1ccc2c(c1....
19 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
20 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
21 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
22 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
23 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
24 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
25 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
26 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
27 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 225; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 225 1 1
2 06X 0.47619 0.754386
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 2NNJ; Ligand: 225; Similar sites found: 95
This union binding pocket (no: 1) in the query (biounit: 2nnj.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2NNJ 225 2.043e-14 1
2 4NZ2 2QJ 4.729e-06 0.60079
3 1N6B DMZ 9.071e-06 0.57326
4 4B7S QLE 0.0001484 0.53208
5 2FDW D3G 0.0004011 0.49367
6 2XFH CL6 0.001138 0.47477
7 1V25 ANP 0.00373 0.46084
8 2Y4O DLL 0.00168 0.45992
9 1RE9 DSO 0.002936 0.45736
10 2HI4 BHF 0.001186 0.45116
11 2D1S SLU 0.006381 0.44195
12 4C72 M7U 0.01462 0.44075
13 2AX9 BHM 0.02471 0.43753
14 1Z8O DEB 0.004708 0.43513
15 4OKW 198 0.007741 0.43098
16 3VZS CAA 0.02402 0.42867
17 3G5N PB2 0.04125 0.42802
18 2KCE D16 0.02421 0.42282
19 2Y4N PAC 0.01524 0.42148
20 3B1M KRC 0.0268 0.42041
21 3ZSN MIV 0.01593 0.41894
22 3IES M24 0.02046 0.41862
23 2HU5 GLY 0.01007 0.41586
24 4K2G 1OQ 0.02586 0.41569
25 2Y4N DLL 0.02521 0.41142
26 3KXW 1ZZ 0.01898 0.41054
27 3K3K A8S 0.01746 0.41037
28 1Q5D EPB 0.01167 0.41009
29 4GXQ ATP 0.01555 0.41008
30 3KDJ A8S 0.0227 0.40591
31 1DFO PLG 0.02034 0.40545
32 4BUY F37 0.0361 0.40456
33 1OVD FMN 0.03968 0.40386
34 3V49 PK0 0.03022 0.40368
35 1ZOA 140 0.04193 0.40295
36 1P7T ACO 0.02568 0.40017
37 4TTB FMN 0.02306 0.39939
38 2QM9 TDZ 0.02801 0.39911
39 3M8U GDS 0.03246 0.39859
40 3C3N FMN 0.04211 0.39774
41 3MDV CL6 0.04512 0.39734
42 3MGB GHP 0.03114 0.39697
43 3KMR EQN 0.02508 0.39663
44 1LDN NAD 0.04259 0.39538
45 4JVF 17X 0.04624 0.39523
46 3NA0 2DC 0.01995 0.39477
47 3QOA 3QO 0.0009233 0.39431
48 3EFK MT4 0.03836 0.39392
49 3O84 HTJ 0.03798 0.39358
50 2W3L DRO 0.008963 0.39318
51 1TXR BES 0.02887 0.39303
52 2R40 EPH 0.03988 0.39292
53 3GRU AMP 0.03737 0.39286
54 4EMV 0R9 0.02793 0.39286
55 2PYW ADP 0.02581 0.39216
56 4MK0 29X 0.0424 0.39194
57 1XMU ROF 0.03481 0.39114
58 4GBM A3P 0.03792 0.38964
59 3UUA 0CZ 0.01799 0.38918
60 3KMZ EQO 0.04538 0.38842
61 4UBS DIF 0.02881 0.38822
62 4OTH DRN 0.03737 0.38754
63 1XM4 PIL 0.03475 0.38714
64 4FUT ATP 0.04164 0.38628
65 3TLJ SAH 0.04924 0.3859
66 2Q7D ANP 0.04635 0.38527
67 2AEL SAZ 0.04734 0.38515
68 1B1C FMN 0.04471 0.38483
69 3OLL EST 0.03182 0.38397
70 4MA7 P2Z 0.01771 0.38203
71 2OCI TYC 0.02623 0.38194
72 1PJS SAH 0.04144 0.38166
73 4URN NOV 0.02905 0.38157
74 1F3D TPM 0.03023 0.38153
75 3QDL FMN 0.04897 0.38128
76 1KYZ FER 0.003344 0.38103
77 1DZK PRZ 0.04706 0.38081
78 3C0I 3AM 0.04786 0.38027
79 3GL0 HXX 0.0358 0.37915
80 3N9Y CLR 0.041 0.37875
81 3TY5 ADP 0.04649 0.37862
82 1H8S AIC 0.03063 0.37762
83 3OJI PYV 0.04854 0.37674
84 3T3Z 9PL 0.004449 0.3758
85 2HKA C3S 0.02979 0.37116
86 3DSK T25 0.03789 0.36984
87 2Z9I ALA 0.02256 0.36978
88 4PM0 32V 0.04355 0.36965
89 2WTN FER 0.02028 0.36372
90 3OWK 18E 0.02372 0.36355
91 3G4Q MCH 0.04897 0.3632
92 3DBX PLM 0.03887 0.36315
93 3LXI CAM 0.04086 0.36065
94 4RLL E91 0.03976 0.34949
95 2G2Y MLI 0.04005 0.34574
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