Receptor
PDB id Resolution Class Description Source Keywords
1E7E 2.5 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH DECANOIC ACID (CAPRIC ACID) HOMO SAPIENS PLASMA PROTEIN METAL-BINDING LIPID-BINDING
Ref.: CRYSTALLOGRAPHIC ANALYSIS REVEALS COMMON MODES OF BINDING OF MEDIUM AND LONG-CHAIN FATTY ACIDS TO HUMAN SERUM ALBUMIN J.MOL.BIOL. V. 303 721 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DKA A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
A:1010;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
172.265 C10 H20 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GNI 2.4 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-9-OCTADECENOIC ACID (OLEIC ACID) HOMO SAPIENS PLASMA PROTEIN METAL-BINDING LIPID-BINDING GLYCOPROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN SERUM ALBUMIN COMPLEXED WITH MONOUNSATURATED AND POLYUNSATURATED FATTY ACIDS. J.MOL.BIOL. V. 314 955 2001
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 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....
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: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 153 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 105 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1gni.bio1) has 156 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1gni.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
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