Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGE A:604;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
ACT A:603;
A:602;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
M5A A:601;
 Valid;
 none;
 Ka = 63000 M^-1
260.308 C14 H12 O3 S C[C@@...
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: M5A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M5A 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M5A; Similar ligands found: 108
No: Ligand Similarity coefficient
1 109 0.9117
2 JL7 0.9104
3 BFL 0.9056
4 1CE 0.9012
5 BX4 0.9005
6 5WK 0.8994
7 GF7 0.8985
8 JFS 0.8984
9 4YE 0.8960
10 5NR 0.8952
11 D25 0.8924
12 6T5 0.8912
13 NY4 0.8902
14 EZL 0.8890
15 FLP 0.8887
16 PBF 0.8877
17 RYY 0.8865
18 RYV 0.8861
19 TEF 0.8855
20 J1K 0.8844
21 72G 0.8840
22 72D 0.8838
23 LZ4 0.8836
24 BP5 0.8835
25 5TT 0.8835
26 M28 0.8831
27 FTK 0.8827
28 2OX 0.8820
29 U55 0.8817
30 NPS 0.8816
31 REG 0.8815
32 0QA 0.8806
33 Q86 0.8805
34 H50 0.8798
35 A26 0.8798
36 ZEA 0.8787
37 D26 0.8787
38 9KL 0.8778
39 6XR 0.8772
40 A64 0.8771
41 JMM 0.8764
42 JCQ 0.8758
43 RKY 0.8757
44 6P3 0.8743
45 3VR 0.8741
46 F91 0.8740
47 BMZ 0.8738
48 FY8 0.8736
49 A63 0.8734
50 LC1 0.8734
51 N5B 0.8726
52 CR4 0.8721
53 CIU 0.8719
54 S62 0.8714
55 K7H 0.8713
56 3K1 0.8712
57 HPK 0.8711
58 A5Q 0.8709
59 AJ1 0.8708
60 PIC 0.8701
61 CT0 0.8699
62 FBC 0.8696
63 72E 0.8691
64 M4N 0.8687
65 SNJ 0.8683
66 801 0.8677
67 29F 0.8677
68 2P3 0.8673
69 135 0.8666
70 RYJ 0.8664
71 124 0.8662
72 SYD 0.8660
73 120 0.8654
74 NNF 0.8649
75 LOT 0.8632
76 6WU 0.8631
77 TID 0.8630
78 7GY 0.8626
79 OLU 0.8619
80 1OT 0.8615
81 06R 0.8614
82 A4Z 0.8609
83 0MB 0.8609
84 7N8 0.8601
85 ERJ 0.8601
86 41L 0.8599
87 LZ7 0.8599
88 GBJ 0.8595
89 MKN 0.8590
90 HMO 0.8590
91 VGV 0.8589
92 SDN 0.8586
93 IPJ 0.8584
94 6DH 0.8582
95 IGP 0.8575
96 AQN 0.8569
97 802 0.8567
98 BIH 0.8563
99 RGK 0.8550
100 8V8 0.8541
101 0OK 0.8538
102 4ZF 0.8536
103 JON 0.8530
104 0UL 0.8529
105 22M 0.8524
106 5ER 0.8523
107 VFJ 0.8519
108 E92 0.8517
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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