Receptor
PDB id Resolution Class Description Source Keywords
1NR6 2.1 Å EC: 1.14.14.1 MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH DICLOFENAC ORYCTOLAGUS CUNICULUS MEMBRANE PROTEIN PROGESTERONE 21-HYDROXYLASE BENZO(A) PYRENE HYDROXYLASE ESTRADIOL 2-HYDROXYLASE P450 CYP2C5 DICLOFENAC COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF MAMMALIAN CYTOCHROME P450 2C5 COMPLEXED WITH DICLOFENAC AT 2.1 A RESOLUTION: EVIDENCE FOR AN INDUCED FIT MODEL OF SUBSTRATE BINDING BIOCHEMISTRY V. 42 9335 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIF A:501;
 Valid;
 none;
 Kd ~ 50 uM
296.149 C14 H11 Cl2 N O2 c1ccc...
HEM A:500;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:502;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N6B 2.3 Å EC: 1.14.14.1 MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH A DIMETHYL DERIVATIVE OF SULFAPHENAZOLE ORYCTOLAGUS CUNICULUS MEMBRANE PROTEIN PROGESTERONE 21-HYDROXYLASE BENZO(A) PYRHYDROXYLASE ESTRADIOL 2-HYDROXYLASE P450 CYP2C5 DIMETHYLSULFAPHENAZOLE COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF A SUBSTRATE COMPLEX OF MAMMALIAN CYTOC P450 2C5 AT 2.3 A RESOLUTION: EVIDENCE FOR MULTIPLE SUBSTRATE BINDING MODES BIOCHEMISTRY V. 42 6370 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
2 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
30 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
31 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
32 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
33 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
34 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
35 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
36 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
37 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
38 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
39 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
40 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
41 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
42 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 4XRZ ic50 = 0.37 uM SI6 C16 H16 F2 N4 O S c1cc(c(cc1....
30 4WNU - QDN C20 H24 N2 O2 COc1ccc2c(....
31 4WNV - QI9 C20 H24 N2 O2 COc1ccc2c(....
32 4XRY ic50 = 13.9 uM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
33 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
34 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
35 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
36 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
37 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
38 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
39 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
40 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
41 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
42 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
43 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
44 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
45 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
46 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
Polypharmacology
Similar Ligands (2D)
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
Similar Ligands (3D)
Ligand no: 1; Ligand: DIF; Similar ligands found: 113
No: Ligand Similarity coefficient
1 XZ8 0.9293
2 JMS 0.9240
3 36Z 0.9149
4 ID8 0.9138
5 QZ8 0.9102
6 P9I 0.9100
7 6J3 0.9099
8 25O 0.9027
9 636 0.9020
10 TLF 0.9020
11 2LX 0.9009
12 2GE 0.8997
13 2GD 0.8980
14 B2T 0.8975
15 ABJ 0.8954
16 43U 0.8949
17 SLY 0.8941
18 17C 0.8925
19 7NU 0.8922
20 3B4 0.8903
21 WVV 0.8888
22 TH4 0.8888
23 URI 0.8875
24 BQ5 0.8874
25 6PB 0.8867
26 CJB 0.8856
27 CTN 0.8856
28 OFL 0.8853
29 AB3 0.8837
30 DKZ 0.8834
31 6KN 0.8830
32 5E4 0.8823
33 DKX 0.8820
34 96R 0.8814
35 J47 0.8812
36 K3Y 0.8810
37 AUV 0.8805
38 UUA 0.8799
39 RVC 0.8798
40 OBP 0.8791
41 ZY5 0.8773
42 1FL 0.8769
43 SOV 0.8767
44 RR7 GLC 0.8762
45 2TU 0.8754
46 RVB 0.8738
47 ADN 0.8737
48 56N 0.8732
49 4E5 0.8732
50 5UD 0.8731
51 43S 0.8728
52 KCH 0.8725
53 FNA 0.8720
54 GPK 0.8714
55 WUB 0.8711
56 X29 0.8710
57 NFK 0.8708
58 Z15 0.8707
59 5P3 0.8707
60 683 0.8707
61 AYS 0.8706
62 XYP GCU 0.8705
63 URD 0.8702
64 4BH 0.8699
65 AKD 0.8698
66 Z57 0.8696
67 1ER 0.8695
68 5AE 0.8691
69 NWW 0.8690
70 TYU 0.8683
71 H7S 0.8683
72 MEX 0.8681
73 DK4 0.8680
74 GN6 0.8680
75 THM 0.8673
76 AJD 0.8668
77 3CA 0.8665
78 ZEB 0.8664
79 GEO 0.8658
80 A3K 0.8652
81 3VO 0.8650
82 CJZ 0.8649
83 CTD 0.8643
84 9RM 0.8643
85 GPQ 0.8639
86 SNI 0.8638
87 GPU 0.8635
88 AVA 0.8635
89 4GP 0.8635
90 GLC GLC 0.8634
91 M4B 0.8631
92 145 0.8629
93 NOS 0.8621
94 3RH 0.8609
95 EHR 0.8607
96 DNB 0.8607
97 2AM 0.8606
98 A4G 0.8605
99 A9O 0.8596
100 TI7 0.8596
101 BGC GLC 0.8584
102 Z2T 0.8578
103 FMB 0.8574
104 TBN 0.8570
105 29B 0.8566
106 A7M 0.8562
107 RVD 0.8551
108 4GU 0.8550
109 I5A 0.8543
110 7ZL 0.8540
111 VCE 0.8540
112 W29 0.8534
113 BP6 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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