Receptor
PDB id Resolution Class Description Source Keywords
4ZBR 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN IN COMPLEX WITH DI AND NAPROXEN EQUUS CABALLUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROTDRUGS DELIVERY DICLOFENAC NAPROXEN
Ref.: STRUCTURAL INSIGHTS INTO THE COMPETITIVE BINDING OF DICLOFENAC AND NAPROXEN BY EQUINE SERUM ALBUMIN. J.MED.CHEM. V. 59 82 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:610;
A:609;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
ACT A:608;
A:607;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DIF A:601;
Valid;
none;
Ka = 39000 M^-1
296.149 C14 H11 Cl2 N O2 c1ccc...
SIN A:604;
Invalid;
none;
submit data
118.088 C4 H6 O4 C(CC(...
MLI A:611;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NPS A:603;
A:602;
Valid;
Valid;
none;
none;
Ka = 7730000 M^-1
230.259 C14 H14 O3 C[C@@...
LMR A:606;
A:605;
Invalid;
Invalid;
none;
none;
submit data
134.087 C4 H6 O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZBR 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN IN COMPLEX WITH DI AND NAPROXEN EQUUS CABALLUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROTDRUGS DELIVERY DICLOFENAC NAPROXEN
Ref.: STRUCTURAL INSIGHTS INTO THE COMPETITIVE BINDING OF DICLOFENAC AND NAPROXEN BY EQUINE SERUM ALBUMIN. J.MED.CHEM. V. 59 82 2016
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
2 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
3 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
4 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
5 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
6 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
7 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 6EZQ Kd = 14 uM C7K C18 H26 N4 O5 c1cc(c2c(c....
13 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
14 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
15 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
16 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
17 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
18 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
19 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
20 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
21 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
22 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
24 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
25 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
26 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
27 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
28 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
29 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
30 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
31 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
32 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
33 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
34 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
35 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
36 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
37 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
38 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
39 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
40 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 6EZQ Kd = 14 uM C7K C18 H26 N4 O5 c1cc(c2c(c....
13 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
14 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
15 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
16 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
17 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
18 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
19 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
20 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
21 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
22 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
24 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
25 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
26 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
27 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
28 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
29 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
30 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
31 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
32 5OKL - PAM C16 H30 O2 CCCCCCC=C/....
33 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
34 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
35 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
36 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
37 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
38 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
39 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
40 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
41 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DIF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DIF 1 1
2 LUR 0.411765 0.882353
Ligand no: 2; Ligand: NPS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NPX 1 1
2 NPS 1 1
3 T1N 0.537037 0.653846
4 ENY 0.442623 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZBR; Ligand: NPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4zbr.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZBR; Ligand: NPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zbr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZBR; Ligand: DIF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zbr.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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