Receptor
PDB id Resolution Class Description Source Keywords
5K7K 2.3 Å EC: 1.14.14.1 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.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
6RJ A:502;
Valid;
none;
ic50 = 36 nM
457.913 C19 H12 Cl N5 O3 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K7K 2.3 Å EC: 1.14.14.1 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
4 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
70% Homology Family (39)
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 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 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
38 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
39 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
42 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
43 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6RJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6RJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K7K; Ligand: 6RJ; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 5k7k.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.0216 0.41709 None
2 3GL0 HXX 0.01434 0.40999 1.43266
3 4RW3 TDA 0.04752 0.40422 1.65563
4 1KPG 16A 0.002792 0.43181 1.74216
5 1KPH 10A 0.006539 0.41502 1.74216
6 3KP6 SAL 0.04675 0.40561 1.98676
7 1NE7 16G 0.0309 0.40494 2.07612
8 4BC5 5FX 0.02336 0.40762 2.51572
9 4XNV BUR 0.004437 0.45338 2.85036
10 3PB9 1BN 0.02214 0.40446 3.0303
11 2W3L DRO 0.00695 0.4421 3.47222
12 1RPJ ALL 0.03757 0.40043 3.81944
13 4X8D AVI 0.02296 0.40619 4.25056
14 1XZ3 ICF 0.002631 0.46118 4.5977
15 2QES ADE 0.0283 0.41019 4.5977
16 1OW4 2AN 0.01017 0.41726 4.65116
17 4J26 EST 0.01901 0.40401 5
18 4CLO XP0 0.03685 0.40093 5.20833
19 4MG9 27K 0.0141 0.42292 5.24109
20 5DXG EST 0.01065 0.4163 5.24109
21 5DX3 EST 0.01478 0.40935 5.24109
22 5DXE EST 0.01338 0.40774 5.24109
23 5HYR EST 0.01372 0.40722 5.24109
24 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.009581 0.42704 5.7377
25 3TL1 JRO 0.02892 0.40646 6.91824
26 3CQO FUC 0.01823 0.40535 8.53242
27 2HZQ STR 0.02659 0.40865 9.77011
28 5D3U TRP 0.03512 0.40198 10.5386
29 4OFJ HIS 0.01946 0.41128 10.5708
30 1X8D RNS 0.02067 0.41417 10.5769
31 2WH8 II2 0.01202 0.41373 11.138
32 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.007411 0.42821 11.4286
33 2V57 PRL 0.03455 0.40515 12.6316
34 1L0I PSR 0.01319 0.432 12.8205
35 2WM4 VGJ 0.004581 0.42204 13.1034
36 3P3Z P3Z 0.008712 0.43138 13.2212
37 2XFH CL6 0.001199 0.41282 14.8418
38 2YOO K2B 0.003026 0.42643 14.9877
39 5OCA 9QZ 0.02944 0.4122 15.126
40 5XJN 88L 0.02006 0.40287 16.7033
41 5FOI MY8 0.0046 0.40541 19.6078
42 3LEK BCW 0.03732 0.40131 19.6078
43 4J6C STR 0.0005763 0.48924 21.2195
44 4B7S QLE 0.00009935 0.47806 21.789
45 4JX1 CAH 0.01213 0.41467 27.7108
46 4DVQ 1CA 0.006899 0.43921 42.6501
47 3MDV CL6 0.004374 0.40885 43.4211
48 4NKW PLO 0.0001123 0.43802 49.4759
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