Receptor
PDB id Resolution Class Description Source Keywords
6OCK 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LEPORINE SERUM ALBUMIN IN COMPLEX WITH ORYCTOLAGUS CUNICULUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROT
Ref.: STRUCTURAL INVESTIGATIONS OF STEREOSELECTIVE PROFEN BY EQUINE AND LEPORINE SERUM ALBUMINS. CHIRALITY V. 32 334 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:605;
A:603;
A:606;
A:607;
A:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
2J3 A:610;
A:611;
 Invalid;
Invalid;
 none;
none;
 submit data
192.253 C9 H20 O4 C[C@H...
9KL A:602;
A:601;
 Valid;
Valid;
 none;
none;
 Ka = 20400 M^-1
254.281 C16 H14 O3 C[C@@...
POG A:609;
 Invalid;
 none;
 submit data
424.569 C21 H44 O8 C[C@H...
PGE A:608;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OCL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LEPORINE SERUM ALBUMIN IN COMPLEX WITH ORYCTOLAGUS CUNICULUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROT
Ref.: STRUCTURAL INVESTIGATIONS OF STEREOSELECTIVE PROFEN BY EQUINE AND LEPORINE SERUM ALBUMINS. CHIRALITY V. 32 334 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6OCK Ka = 20400 M^-1 9KL C16 H14 O3 C[C@@H](c1....
2 6OCL Ka = 63000 M^-1 M5A C14 H12 O3 S C[C@@H](c1....
70% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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 6R7S - SAS C18 H14 N4 O5 S c1ccnc(c1)....
16 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
17 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
18 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
19 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
20 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
21 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
22 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
23 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
24 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
25 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
26 6WUW - UAY C13 H8 N2 O2 S [H]/N=C1/c....
27 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
28 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
29 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
30 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
31 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
32 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
33 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
34 6XK0 - DEX C22 H29 F O5 C[C@@H]1C[....
35 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
36 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
37 5DQF Kd = 253 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 6OCJ Ka = 41100 M^-1 M5A C14 H12 O3 S C[C@@H](c1....
42 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 6OCK Ka = 20400 M^-1 9KL C16 H14 O3 C[C@@H](c1....
44 6OCL Ka = 63000 M^-1 M5A C14 H12 O3 S C[C@@H](c1....
45 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
46 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 6R7S - SAS C18 H14 N4 O5 S c1ccnc(c1)....
16 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
17 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
18 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
19 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
20 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
21 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
22 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
23 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
24 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
25 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
26 6WUW - UAY C13 H8 N2 O2 S [H]/N=C1/c....
27 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
28 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
29 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
30 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
31 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
32 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
33 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
34 6XK0 - DEX C22 H29 F O5 C[C@@H]1C[....
35 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
36 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
37 5DQF Kd = 253 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 6OCJ Ka = 41100 M^-1 M5A C14 H12 O3 S C[C@@H](c1....
42 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 6OCK Ka = 20400 M^-1 9KL C16 H14 O3 C[C@@H](c1....
44 6OCL Ka = 63000 M^-1 M5A C14 H12 O3 S C[C@@H](c1....
45 5OKL - PAM C16 H30 O2 CCCCCCC=C/....
46 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
47 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9KL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 9KL 1 1
2 9RW 0.446809 0.6875
3 GRO 0.446809 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: 9KL; Similar ligands found: 34
No: Ligand Similarity coefficient
1 9F5 0.9444
2 TLT 0.9256
3 27R 0.9171
4 9X3 0.9059
5 F63 0.8947
6 7ZO 0.8923
7 HHB 0.8916
8 CMP 0.8859
9 Q2S 0.8831
10 C0Y 0.8815
11 6HV 0.8812
12 IGP 0.8801
13 M5A 0.8778
14 AV7 0.8764
15 5VU 0.8759
16 S8J 0.8749
17 J84 0.8748
18 6SX 0.8744
19 BXS 0.8718
20 RK4 0.8716
21 7CH 0.8715
22 FTK 0.8707
23 LFK 0.8696
24 6SZ 0.8677
25 7EL 0.8649
26 00G 0.8642
27 KW7 0.8631
28 6SW 0.8620
29 UN3 0.8608
30 8CS 0.8600
31 6HZ 0.8599
32 Y27 0.8589
33 9ME 0.8579
34 531 0.8551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OCL; Ligand: M5A; 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: 6ocl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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