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(ccc1C....
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=CCC2CC....
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 CCC1C(COC1....
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 CN1CCCC1c2....
21 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
22 4EJG - NCT C10 H14 N2 CN1CCCC1c2....
23 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CCC1C(COC1....
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 CC(C(=O)Nc....
27 1R9O - FLP C15 H13 F O2 CC(c1ccc(c....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CCC1C(COC1....
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(ccc1C....
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=CCC2CC....
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 CCC1C(COC1....
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 CN1CCCC1c2....
21 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
22 4EJG - NCT C10 H14 N2 CN1CCCC1c2....
23 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CCC1C(COC1....
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 CC(C(=O)Nc....
27 1R9O - FLP C15 H13 F O2 CC(c1ccc(c....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CCC1C(COC1....
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 (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NNJ; Ligand: 225; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 2nnj.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2Y4O DLL 0.002148 0.45684
2 4JX1 CAH 0.00003881 0.44701
3 1RE9 DSO 0.00459 0.44335
4 3LXI CAM 0.002407 0.44021
5 3LXI CAM 0.002636 0.43815
6 2Y4N DLL 0.007082 0.43796
7 3MDV CL6 0.01379 0.42665
8 4J7U YTZ 0.0182 0.42564
9 4J7U YTZ 0.01924 0.42436
10 3CH6 311 0.03311 0.42309
11 3CH6 NAP 0.03311 0.42309
12 3CH6 311 0.0471 0.4196
13 3CH6 NAP 0.0471 0.4196
14 4NKW PLO 0.00903 0.41651
15 1M13 HYF 0.01706 0.41558
16 1Q5D EPB 0.01166 0.41472
17 4NKW PLO 0.01016 0.41399
18 1QFY NAP 0.0293 0.41362
19 1QFY FAD 0.0293 0.41362
20 1QFY NAP 0.02879 0.41302
21 1QFY FAD 0.02879 0.41302
22 2WSB NAD 0.03629 0.41233
23 2D1S SLU 0.0255 0.41032
24 2AX9 BHM 0.03859 0.41
25 4J7U NAP 0.03716 0.40809
26 2QZZ EMF 0.0409 0.40773
27 2QZZ EMF 0.0409 0.40773
28 3WVS RRM 0.01743 0.40767
29 3NA0 2DC 0.01525 0.40712
30 3P3Z P3Z 0.001379 0.40655
31 3S0E EOL 0.0125 0.40546
32 3NV6 CAM 0.01018 0.40399
33 3FWN ATR 0.04263 0.40291
34 3FWN 6PG 0.02008 0.40291
35 2ALG DAO 0.01456 0.40229
36 2ALG DAO 0.01456 0.40229
37 3N9Y CLR 0.02068 0.40226
38 4J7U NAP 0.04852 0.40185
39 3NA0 2DC 0.02168 0.40123
40 1I58 ACP 0.02415 0.40052
41 2X1L MET 0.0185 0.40032
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