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 (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
30 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
31 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
32 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
33 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
34 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
35 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
36 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
37 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
38 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
39 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 4XRZ ic50 = 0.37 uM SI6 C16 H16 F2 N4 O S c1cc(c(cc1....
30 4WNU - QDN C20 H24 N2 O2 COc1ccc2c(....
31 4WNV - QI9 C20 H24 N2 O2 COc1ccc2c(....
32 4XRY ic50 = 13.9 uM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
33 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
34 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
35 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
36 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
37 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
38 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
39 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
40 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
41 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
42 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
43 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 (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NNJ; Ligand: 225; Similar sites found: 39
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) Sequence Similarity
1 2X1L MET 0.0185 0.40032 1.47059
2 2Y4O DLL 0.002148 0.45684 1.58014
3 2Y4N DLL 0.007082 0.43796 1.60183
4 2WSB NAD 0.03629 0.41233 2.3622
5 2FXU ATP 0.03743 0.42404 2.66667
6 2QZZ EMF 0.0409 0.40773 2.83019
7 1ZDT PEF 0.03052 0.40253 2.90456
8 4TXJ THM 0.01857 0.41752 3.04054
9 4XB4 45D 0.0229 0.41277 3.28947
10 1I58 ACP 0.02415 0.40052 3.7037
11 2D1S SLU 0.0255 0.41032 3.78151
12 3KC1 2T6 0.01573 0.40646 3.85757
13 1QFY FAD 0.0293 0.41362 3.8961
14 1QFY NAP 0.0293 0.41362 3.8961
15 3FWN 6PG 0.02008 0.40291 3.9916
16 3FWN ATR 0.04263 0.40291 3.9916
17 3CH6 NAP 0.0471 0.4196 4.1958
18 3CH6 311 0.0471 0.4196 4.1958
19 4RVU NDP 0.04159 0.40348 4.51807
20 2ALG DAO 0.01456 0.40229 6.52174
21 3S0E EOL 0.0125 0.40546 7.56302
22 2AX9 BHM 0.03859 0.41 8.20312
23 5BR4 NAD 0.008935 0.43769 8.69565
24 5D3U TRP 0.01206 0.40373 10.0703
25 4J7U NAP 0.02005 0.42803 12.5
26 4J7U YTZ 0.02005 0.42803 12.5
27 3P3Z P3Z 0.001379 0.40655 15.625
28 3NV6 CAM 0.01018 0.40399 15.9292
29 5L92 C0R 0.01719 0.41802 16.1765
30 5L92 MLA 0.01489 0.41431 16.1765
31 4JX1 CAH 0.00003881 0.44701 18.3133
32 1RE9 DSO 0.00459 0.44335 18.3575
33 1Q5D EPB 0.01166 0.41472 19.0931
34 3LXI CAM 0.002407 0.44021 19.715
35 3NA0 2DC 0.02168 0.40123 21.6561
36 3N9Y CLR 0.02068 0.40226 22.1766
37 3WVS RRM 0.01743 0.40767 22.1945
38 3MDV CL6 0.01379 0.42665 41.4474
39 4NKW PLO 0.01173 0.4128 47.479
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