Receptor
PDB id Resolution Class Description Source Keywords
1R9O 2 Å EC: 1.14.13.- CRYSTAL STRUCTURE OF P4502C9 WITH FLURBIPROFEN BOUND HOMO SAPIENS P450 MONOOXYGENASE DRUG METABOLIZING ENZYME OXIDOREDUCTAS
Ref.: THE STRUCTURE OF HUMAN CYTOCHROME P450 2C9 COMPLEXE FLURBIPROFEN AT 2.0 A RESOLUTION J.BIOL.CHEM. V. 279 35630 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLP A:501;
 Valid;
 none;
 submit data
244.261 C15 H13 F O2 C[C@@...
GOL A:502;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
HEM A:500;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K7K 2.3 Å EC: 1.14.13.- DESIGN AND OPTIMIZATION OF BIARYL ETHER ARYL SULFONAMIDES AS INHIBITORS OF NAV1.7: DISCOVERY OF CLINICAL CANDIDATE PF-05 HOMO SAPIENS CYP2C9 OXIDOREDUCTASE
Ref.: DISCOVERY OF CLINICAL CANDIDATE 4-[2-(5-AMINO-1H-PYRAZOL-4-YL) -4-CHLOROPHENOXY]-5-CHLORO-2-FLUORO-N-1, 3-THIAZOL-4-YLBENZENESULFONAMIDE (PF-05089771): DES OPTIMIZATION OF DIARYL ETHER ARYL SULFONAMIDES AS S INHIBITORS OF NAV1.7. J. MED. CHEM.
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
2 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
3 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
4 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
5 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
6 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
7 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(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: FLP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FLP 1 1
2 JTE 0.603774 0.913043
3 JTK 0.603774 0.913043
4 BFL 0.470588 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: FLP; Similar ligands found: 99
No: Ligand Similarity coefficient
1 RKN 0.9501
2 H50 0.9402
3 JTN 0.9244
4 SYD 0.9222
5 5TT 0.9216
6 PQS 0.9188
7 54E 0.9168
8 72D 0.9147
9 0LA 0.9132
10 PB2 0.9105
11 NPS 0.9080
12 AWE 0.9072
13 SNV 0.9067
14 J2P 0.9056
15 A6Z 0.9045
16 S0A 0.9045
17 BX4 0.9038
18 OQC 0.9033
19 PTB 0.9024
20 7EH 0.9019
21 90M 0.8989
22 2OX 0.8981
23 FYR 0.8979
24 A5Q 0.8964
25 A9K 0.8959
26 T11 0.8959
27 CT0 0.8949
28 1OT 0.8946
29 5WK 0.8944
30 L15 0.8942
31 T1N 0.8940
32 HHB 0.8936
33 KW7 0.8936
34 8V8 0.8927
35 LOT 0.8923
36 521 0.8916
37 4FC 0.8905
38 6DH 0.8904
39 7KE 0.8903
40 72E 0.8892
41 PTR 0.8889
42 M5A 0.8887
43 6P3 0.8875
44 613 0.8875
45 AU8 0.8869
46 1Q1 0.8868
47 QTD 0.8868
48 9F5 0.8867
49 NPX 0.8855
50 TLT 0.8853
51 1OU 0.8852
52 N3Q 0.8847
53 0OK 0.8818
54 E6Q 0.8818
55 D25 0.8815
56 BSU 0.8815
57 HDI 0.8812
58 DES 0.8808
59 S45 0.8805
60 PZJ 0.8803
61 109 0.8801
62 SWX 0.8787
63 6PG 0.8765
64 PIC 0.8756
65 OSP 0.8735
66 3UG 0.8735
67 J27 0.8728
68 ESE 0.8728
69 5TU 0.8727
70 PQM 0.8716
71 HPK 0.8697
72 ESJ 0.8696
73 IBP 0.8690
74 121 0.8690
75 80G 0.8688
76 J84 0.8675
77 REG 0.8673
78 BIH 0.8668
79 C0E 0.8663
80 22J 0.8653
81 1OS 0.8642
82 BIO 0.8636
83 7AP 0.8632
84 3W3 0.8626
85 EZL 0.8616
86 J38 0.8612
87 3W6 0.8608
88 TEF 0.8606
89 VGV 0.8600
90 M28 0.8597
91 SJK 0.8593
92 4CN 0.8592
93 4AF 0.8591
94 83D 0.8590
95 CIU 0.8577
96 EI1 0.8569
97 789 0.8566
98 16G 0.8537
99 G1L 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K7K; Ligand: 6RJ; 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: 5k7k.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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