Receptor
PDB id Resolution Class Description Source Keywords
4OJQ 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH FRAGMENT 1 [(5-BROMO-1H-INDOL-3-YL)ACETIC ACID HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2SX A:701;
Valid;
none;
ic50 = 500 uM
254.08 C10 H8 Br N O2 c1cc2...
CA B:1002;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OKS 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH COMPOUND 19 [[6-(3,5-DIAMINOPHENYL)-1-(2-METHON ITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID] HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
2 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
3 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
4 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
5 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 5E4F - ALF ADP n/a n/a
2 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
3 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
4 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
5 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
6 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2SX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2SX 1 1
2 2UD 0.7 0.852941
3 BB4 0.68 0.644444
4 MYI 0.566038 0.710526
5 IAC 0.509804 0.870968
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OKS; Ligand: 2T9; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 4oks.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01798 0.40357 None
2 3PDB PMP 0.01106 0.40583 0.997506
3 2R5C C6P 0.01457 0.40989 1.6317
4 2R5E QLP 0.01902 0.40408 1.6317
5 1M7G AV2 0.03199 0.40631 1.89573
6 2HHP FLC 0.03635 0.41116 1.93966
7 2D4V NAD 0.03253 0.40236 2.0979
8 5G41 AP5 0.03717 0.4143 2.24215
9 1M2Z BOG 0.002524 0.4713 2.33463
10 3TDC 0EU 0.03694 0.41782 2.37069
11 2X1L ADN 0.00894 0.40537 2.37069
12 3IL6 B83 0.02265 0.40028 2.49221
13 1HZP DAO 0.0423 0.40871 2.98507
14 2QE0 NAP 0.04359 0.408 3.23276
15 1MZC BNE 0.01197 0.44673 3.66379
16 1U08 PLP 0.009849 0.40589 3.88601
17 3KFL ME8 0.01904 0.41176 4.09483
18 3KMZ EQO 0.02853 0.40272 4.13534
19 4RW3 SHV 0.003544 0.45802 4.63576
20 1R37 NAD 0.04665 0.40081 4.89914
21 4DA5 0H7 0.01232 0.40719 5.03282
22 4FC7 COA 0.03458 0.41518 5.77617
23 4FC7 NAP 0.03458 0.41518 5.77617
24 3ZL8 ADP 0.01673 0.40688 6.17849
25 1OFS SUC 0.0137 0.40206 8.02139
26 3UYK 0CX 0.03697 0.40722 10.3359
27 4IEH 1E9 0.007549 0.42925 11.8343
28 1QF9 C5P 0.01473 0.42848 13.9175
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