Receptor
PDB id Resolution Class Description Source Keywords
5L13 2.4 Å EC: 1.2.1.3 STRUCTURE OF ALDH2 IN COMPLEX WITH 2P3 HOMO SAPIENS OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: INHIBITION OF THE ALDEHYDE DEHYDROGENASE 1/2 FAMILY PSORALEN AND COUMARIN DERIVATIVES. J. MED. CHEM. V. 60 2439 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAI D:603;
H:602;
D:604;
G:605;
E:604;
B:604;
G:606;
C:602;
E:605;
F:604;
D:605;
A:604;
D:606;
E:606;
A:605;
G:607;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.07 C H5 N3 C(=N)...
NA B:601;
G:601;
H:601;
A:601;
F:601;
D:601;
E:601;
C:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
EDO B:602;
E:602;
G:602;
F:602;
D:602;
G:603;
A:603;
F:603;
A:602;
B:603;
E:603;
G:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6ZE B:605;
F:605;
C:603;
G:608;
E:607;
H:603;
A:606;
D:607;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 19 nM
270.323 C17 H18 O3 CCCC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L13 2.4 Å EC: 1.2.1.3 STRUCTURE OF ALDH2 IN COMPLEX WITH 2P3 HOMO SAPIENS OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: INHIBITION OF THE ALDEHYDE DEHYDROGENASE 1/2 FAMILY PSORALEN AND COUMARIN DERIVATIVES. J. MED. CHEM. V. 60 2439 2017
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
4 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
5 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
6 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
9 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
12 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
14 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
15 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
16 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
17 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
18 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
21 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
24 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
26 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
27 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
23 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
32 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
33 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
34 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
37 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
40 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
42 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
43 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 2W8Q - SIN C4 H6 O4 O=C([O-])C....
47 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6ZE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6ZE 1 1
2 6ZY 0.625 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5l13.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: 35
This union binding pocket(no: 2) in the query (biounit: 5l13.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KAE NAD 0.02813 0.41821 1.38249
2 1SES AMP 0.02596 0.42751 1.66271
3 3CV2 OXL 0.03267 0.42297 1.74081
4 4WCX MET 0.006103 0.44931 2.5
5 1H0A I3P 0.0172 0.44376 3.16456
6 4RDH AMP 0.03477 0.407 3.47222
7 3OKP GDD 0.0389 0.40756 3.5533
8 4AIA ADK 0.009672 0.43721 4.25532
9 1I7M CG 0.01381 0.44256 4.47761
10 4GDX GLU 0.02943 0.42765 4.61538
11 2XG5 EC5 0.000968 0.51663 5.20231
12 2XG5 EC2 0.000968 0.51663 5.20231
13 5JE8 NAD 0.01298 0.40558 6.95364
14 4BG4 ARG 0.02674 0.42901 7.30337
15 5LE1 6UW 0.02877 0.42468 7.89474
16 1UPR 4IP 0.02607 0.44015 8.13008
17 1IK4 PGH 0.04911 0.40539 8.55263
18 1RYO OXL 0.02259 0.41247 8.56269
19 4G86 BNT 0.04815 0.40413 9.50704
20 4RJD TFP 0.03248 0.42284 10.6061
21 4X5S AZM 0.04477 0.41624 10.7759
22 2G30 ALA ALA PHE 0.001094 0.42173 11.2403
23 1EZ0 NAP 0.00000008281 0.47702 18.6275
24 5JFL NAD 0.0000005534 0.43987 21.6634
25 4NS3 NAD 0.00000006945 0.41338 35.5899
26 4LH0 GLV 0.000000000004379 0.6053 39.6518
27 5KF6 NAD 0.00000000000118 0.59863 41.5861
28 4ZUL UN1 0.0000000002008 0.52985 43.6647
29 5UCD NAP 0.00000000007885 0.75123 44.639
30 3EFV NAD 0.00000000002649 0.54561 45.0216
31 4YWV SSN 0.000000000287 0.5294 46.6667
32 3VZ3 SSN 0.000000000006546 0.59265 48.14
33 3VZ3 NAP 0.00000000003604 0.55237 48.14
34 2BJK NAD 0.0008701 0.4355 48.6434
35 2QE0 NAP 0.0000000000251 0.60084 49.4737
Pocket No.: 3; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5l13.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5l13.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5l13.bio2) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: 13
This union binding pocket(no: 6) in the query (biounit: 5l13.bio2) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V1Y NAD 0.01529 0.40092 1.78042
2 3A4T SFG 0.02567 0.40047 1.82482
3 1WU6 XYP XYP 0.03862 0.40252 2.52525
4 4K3P ACE GLN LEU ALA LEU PHE 0.02618 0.40525 3.00546
5 2B6N ALA PRO THR 0.02275 0.43223 3.23741
6 2UYQ SAM 0.01976 0.43818 3.54839
7 4V3I ASP LEU THR ARG PRO 0.03224 0.43009 3.89105
8 3EGV SAH 0.03462 0.40488 5.51181
9 4XMF HSM 0.0004226 0.51955 7.6087
10 1XDS SAM 0.04979 0.40268 8.28877
11 4DMG SAM 0.04037 0.41062 9.16031
12 4OBW SAM 0.02301 0.41074 10.8949
13 1OW4 2AN 0.03774 0.41217 13.1783
Pocket No.: 7; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5l13.bio2) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5L13; Ligand: 6ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5l13.bio2) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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