Receptor
PDB id Resolution Class Description Source Keywords
4OK3 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH COMPOUND 7 [[1-(3-CHLOROBENZYL)-1H-INDOL-3-YL]A CID] 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
CA A:702;
A:703;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
2SY A:701;
Valid;
none;
ic50 = 71 uM
299.752 C17 H14 Cl N O2 c1ccc...
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 283 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 235 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 193 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: 2SY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2SY 1 1
2 2T2 0.691176 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OKS; Ligand: 2T9; 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: 4oks.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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