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PDB code 4GW6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrase

  (162/163 > 99%)
(Human immunodeficiency virus 1)
BDBM50011006
PNG
(CHEMBL3259895)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
PDB

UniProtKB/TrEMBL

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Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein (Capsid Protein)

  (162/163 > 99%)
(Human immunodeficiency virus type 1 group M subtyp...)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
PDB
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n/an/a 170n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)

  (162/163 > 99%)
(Human immunodeficiency virus type 1 group M subtyp...)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
PDB
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UniProtKB/SwissProt

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n/an/a 180n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
HIV-1 integrase (IN) A128T

  (161/163 = 99%)
(Human immunodeficiency virus 1 (Virus))
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
PDB
MMDB

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Article
PubMed
n/an/a 890n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
HIV-1 integrase (IN) A128T

  (161/163 = 99%)
(Human immunodeficiency virus 1 (Virus))
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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MMDB

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n/an/a 2.00E+5n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase

  (160/163 = 98%)
(Human immunodeficiency virus 1)
BDBM50011006
PNG
(CHEMBL3259895)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
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Article
PubMed
n/an/an/a 150n/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase

  (162/163 > 99%)
(Human immunodeficiency virus 1)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/an/a 70n/an/an/an/a



University of Southern Mississippi

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay


ACS Med Chem Lett 9: 1007-1012 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00269
BindingDB Entry DOI: 10.7270/Q2PC352Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output