BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 538 hits of ec50 for UniProtKB: P04585   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461430
PNG
(CHEMBL4226862)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CCO)CCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32|
Show InChI InChI=1S/C43H66N2O4/c1-29(2)32-14-19-43(28-44-22-23-45(24-26-46)25-27-47)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(48)49)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44,46-47H,1,12-14,16-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.340n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461421
PNG
(CHEMBL3828596)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCC1=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33|
Show InChI InChI=1S/C44H64N2O3/c1-29(2)32-17-22-44(28-45-25-9-27-46-26-8-10-37(46)47)24-23-42(6)34(38(32)44)15-16-36-41(5)20-18-33(30-11-13-31(14-12-30)39(48)49)40(3,4)35(41)19-21-43(36,42)7/h11-14,18,32,34-36,38,45H,1,8-10,15-17,19-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,38+,41-,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.680n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461442
PNG
(CHEMBL4225363)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCN(C)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34|
Show InChI InChI=1S/C45H69N3O2/c1-31(2)34-16-21-45(30-46-24-9-25-48-28-26-47(8)27-29-48)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(49)50)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39,46H,1,9,14-16,18-30H2,2-8H3,(H,49,50)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.700n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461417
PNG
(CHEMBL4225028)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34|
Show InChI InChI=1S/C43H64N2O4S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.700n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461426
PNG
(CHEMBL4226018)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNC(=O)CNC)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:28|
Show InChI InChI=1S/C40H58N2O3/c1-25(2)28-15-20-40(24-42-33(43)23-41-8)22-21-38(6)30(34(28)40)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)35(44)45)36(3,4)31(37)17-19-39(32,38)7/h9-12,16,28,30-32,34,41H,1,13-15,17-24H2,2-8H3,(H,42,43)(H,44,45)/t28-,30+,31-,32+,34+,37-,38+,39+,40+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.780n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.940n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347150
PNG
(US10202404, Compound A-21)
Show SMILES C[C@@H]1CO[C@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N2C1 |r|
Show InChI InChI=1S/C21H18F2N4O4S/c1-10-6-27-16(31-9-10)8-26-7-13(18(28)19(29)17(26)21(27)30)20-25-24-15(32-20)4-11-2-3-12(22)5-14(11)23/h2-3,5,7,10,16,29H,4,6,8-9H2,1H3/t10-,16-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars
MMDB
Article
PubMed
n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27617
PNG
(5-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C20H10BrFN6O/c21-16-2-1-13(8-17-15-3-4-25-27-20(15)28-26-17)18(22)19(16)29-14-6-11(9-23)5-12(7-14)10-24/h1-7H,8H2,(H,26,27,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27616
PNG
(3-chloro-5-(6-chloro-2-fluoro-3-{1H-pyrazolo[3,4-c...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Cl)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10Cl2FN5O/c20-12-5-10(9-23)6-13(8-12)28-18-15(21)2-1-11(17(18)22)7-16-14-3-4-24-26-19(14)27-25-16/h1-6,8H,7H2,(H,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347144
PNG
(US10202404, Compound A-15)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C20H16F2N4O4S/c1-9-8-30-15-7-25-6-12(17(27)18(28)16(25)20(29)26(9)15)19-24-23-14(31-19)4-10-2-3-11(21)5-13(10)22/h2-3,5-6,9,15,28H,4,7-8H2,1H3/t9-,15+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.10n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347231
PNG
(US10202404, Compound C-3)
Show SMILES COCCN1CN(C)n2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-10-26(5-6-31-2)20(30)16-18(29)17(28)13(9-27(16)25)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.10n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM580990
PNG
((4S,7S,9aS)-N-[(1R,2R)-2-{4-[(1R,2R)-1-[(4S,7S,9aS...)
Show SMILES CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@H](N2C1=O)C(=O)N[C@@H]1[C@@H](Cc2ccccc12)C(=O)N1CCN(CC1)C(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2[C@H](CC1(C)C)SCC[C@H](NC(=S)[C@H](C)NC)C2=O |r|
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.20n/an/an/an/a


TBA

Assay Description
Jurkat HIV-luciferase clones were maintained in RPMI medium 1640 (Gibco by Life Technologies) containing 10% (vol/vol) fetal bovine serum (SAFC/Sigma...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8QW9
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347248
PNG
(US10202404, Compound C-23)
Show SMILES CCN1N(C)Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C19H17F2N5O3S/c1-3-26-19(29)15-17(28)16(27)12(8-25(15)9-24(26)2)18-23-22-14(30-18)6-10-4-5-11(20)7-13(10)21/h4-5,7-8,28H,3,6,9H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.20n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347143
PNG
(US10202404, Compound A-14)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4ncc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H16F3N3O4S/c1-9-8-31-16-7-26-6-13(18(28)19(29)17(26)21(30)27(9)16)20-25-5-11(32-20)4-12-14(23)2-10(22)3-15(12)24/h2-3,5-6,9,16,29H,4,7-8H2,1H3/t9-,16+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.20n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347247
PNG
(US10202404, Compound C-22)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1C(C)C
Show InChI InChI=1S/C22H23F2N5O4S/c1-12(2)29-22(32)18-20(31)19(30)15(10-27(18)11-28(29)6-7-33-3)21-26-25-17(34-21)8-13-4-5-14(23)9-16(13)24/h4-5,9-10,12,31H,6-8,11H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.30n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461441
PNG
(CHEMBL4228854)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33|
Show InChI InChI=1S/C45H68N2O2/c1-31(2)34-18-23-45(30-46-26-11-29-47-27-9-8-10-28-47)25-24-43(6)36(39(34)45)16-17-38-42(5)21-19-35(32-12-14-33(15-13-32)40(48)49)41(3,4)37(42)20-22-44(38,43)7/h12-15,19,34,36-39,46H,1,8-11,16-18,20-30H2,2-7H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.40n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461445
PNG
(CHEMBL4225004)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCc1ccc(cc1)S(N)(=O)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36|
Show InChI InChI=1S/C45H62N2O4S/c1-29(2)34-18-24-45(28-47-27-21-30-8-14-33(15-9-30)52(46,50)51)26-25-43(6)36(39(34)45)16-17-38-42(5)22-19-35(31-10-12-32(13-11-31)40(48)49)41(3,4)37(42)20-23-44(38,43)7/h8-15,19,34,36-39,47H,1,16-18,20-28H2,2-7H3,(H,48,49)(H2,46,50,51)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.40n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347230
PNG
(US10202404, Compound C-2)
Show SMILES CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(cn12)-c1nnc(Cc2ccc(F)cc2F)s1
Show InChI InChI=1S/C21H21F2N5O4S/c1-3-27-11-26(6-7-32-2)21(31)17-19(30)18(29)14(10-28(17)27)20-25-24-16(33-20)8-12-4-5-13(22)9-15(12)23/h4-5,9-10,30H,3,6-8,11H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.40n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347164
PNG
(US10202404, Compound A-36)
Show SMILES C[C@H]1CCO[C@@H]2Cn3cc(-c4nnc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H17F3N4O4S/c1-9-2-3-32-16-8-27-7-12(18(29)19(30)17(27)21(31)28(9)16)20-26-25-15(33-20)6-11-13(23)4-10(22)5-14(11)24/h4-5,7,9,16,30H,2-3,6,8H2,1H3/t9-,16+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.40n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461435
PNG
(CHEMBL4224769)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCOCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32|
Show InChI InChI=1S/C43H64N2O3/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.5n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347251
PNG
(US10202404, Compound C-26)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1C
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-20(30)16-18(29)17(28)13(9-26(16)10-27(25)5-6-31-2)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.5n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347246
PNG
(US10202404, Compound C-21)
Show SMILES CCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1CC
Show InChI InChI=1S/C20H19F2N5O3S/c1-3-26-10-25-9-13(17(28)18(29)16(25)20(30)27(26)4-2)19-24-23-15(31-19)7-11-5-6-12(21)8-14(11)22/h5-6,8-9,29H,3-4,7,10H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.5n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347181
PNG
(US10202404, Compound A-54)
Show SMILES Oc1c2C(=O)N3C[C@H]4CCCN4[C@@H]3Cn2cc(-c2nnc(Cc3cccc(Cl)c3F)s2)c1=O |r|
Show InChI InChI=1S/C22H19ClFN5O3S/c23-14-5-1-3-11(17(14)24)7-15-25-26-21(33-15)13-9-27-10-16-28-6-2-4-12(28)8-29(16)22(32)18(27)20(31)19(13)30/h1,3,5,9,12,16,31H,2,4,6-8,10H2/t12-,16+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.60n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347167
PNG
(US10202404, Compound A-39)
Show SMILES Oc1c2C(=O)N3[C@@H](Cn2cc(-c2nnc(Cc4ccc(F)cc4F)s2)c1=O)O[C@@H]1CCC[C@H]31 |r|
Show InChI InChI=1S/C22H18F2N4O4S/c23-11-5-4-10(13(24)7-11)6-16-25-26-21(33-16)12-8-27-9-17-28(14-2-1-3-15(14)32-17)22(31)18(27)20(30)19(12)29/h4-5,7-8,14-15,17,30H,1-3,6,9H2/t14-,15+,17+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.60n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347176
PNG
(US10202404, Compound A-49 | US10202404, Compound A...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(-c4cn(Cc5ccc(F)cc5F)cn4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C22H20F2N4O4/c1-12-4-5-32-18-10-27-8-15(20(29)21(30)19(27)22(31)28(12)18)17-9-26(11-25-17)7-13-2-3-14(23)6-16(13)24/h2-3,6,8-9,11-12,18,30H,4-5,7,10H2,1H3/t12-,18+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.60n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347189
PNG
(US10202404, Compound A-62)
Show SMILES C[C@H]1[C@H]2CCCN2[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C23H21F2N5O3S/c1-11-16-3-2-6-29(16)18-10-28-9-14(20(31)21(32)19(28)23(33)30(11)18)22-27-26-17(34-22)7-12-4-5-13(24)8-15(12)25/h4-5,8-9,11,16,18,32H,2-3,6-7,10H2,1H3/t11-,16+,18-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.60n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347151
PNG
(US10202404, Compound A-22)
Show SMILES C[C@@H]1CO[C@H]2Cn3cc(-c4nnc(Cc5cccc(Cl)c5F)s4)c(=O)c(O)c3C(=O)N2C1 |r|
Show InChI InChI=1S/C21H18ClFN4O4S/c1-10-6-27-15(31-9-10)8-26-7-12(18(28)19(29)17(26)21(27)30)20-25-24-14(32-20)5-11-3-2-4-13(22)16(11)23/h2-4,7,10,15,29H,5-6,8-9H2,1H3/t10-,15-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347184
PNG
(US10202404, Compound A-57)
Show SMILES C[C@H]1N2[C@H](Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C2=O)OCC11CC1 |r|
Show InChI InChI=1S/C23H20F2N4O4S/c1-11-23(4-5-23)10-33-17-9-28-8-14(19(30)20(31)18(28)22(32)29(11)17)21-27-26-16(34-21)6-12-2-3-13(24)7-15(12)25/h2-3,7-8,11,17,31H,4-6,9-10H2,1H3/t11-,17+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347182
PNG
(US10202404, Compound A-55)
Show SMILES Oc1c2C(=O)N3C[C@H]4CCCN4[C@@H]3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O |r|
Show InChI InChI=1S/C22H19F2N5O3S/c23-12-4-3-11(15(24)7-12)6-16-25-26-21(33-16)14-9-27-10-17-28-5-1-2-13(28)8-29(17)22(32)18(27)20(31)19(14)30/h3-4,7,9,13,17,31H,1-2,5-6,8,10H2/t13-,17+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461416
PNG
(CHEMBL4225279)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCNC(C)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:29|
Show InChI InChI=1S/C41H60N2O3/c1-26(2)30-15-20-41(25-42-23-24-43-27(3)44)22-21-39(7)32(35(30)41)13-14-34-38(6)18-16-31(28-9-11-29(12-10-28)36(45)46)37(4,5)33(38)17-19-40(34,39)8/h9-12,16,30,32-35,42H,1,13-15,17-25H2,2-8H3,(H,43,44)(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.70n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.70n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/T371A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347245
PNG
(US10202404, Compound C-20)
Show SMILES COCCN1N(C)Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-10-26-9-13(17(28)18(29)16(26)20(30)27(25)5-6-31-2)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347241
PNG
(US10202404, Compound C-15)
Show SMILES Oc1c2C(=O)N3CCCCN3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O
Show InChI InChI=1S/C20H17F2N5O3S/c21-12-4-3-11(14(22)8-12)7-15-23-24-19(31-15)13-9-25-10-26-5-1-2-6-27(26)20(30)16(25)18(29)17(13)28/h3-4,8-9,29H,1-2,5-7,10H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347102
PNG
(US10202404, Compound A-6)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4ncc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H17F2N3O4S/c1-10-9-30-16-8-25-7-14(18(27)19(28)17(25)21(29)26(10)16)20-24-6-13(31-20)4-11-2-3-12(22)5-15(11)23/h2-3,5-7,10,16,28H,4,8-9H2,1H3/t10-,16+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.90n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347187
PNG
(US10202404, Compound A-60)
Show SMILES C[C@H]1CN(C2CC2)[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C23H21F2N5O3S/c1-11-8-29(14-4-5-14)18-10-28-9-15(20(31)21(32)19(28)23(33)30(11)18)22-27-26-17(34-22)6-12-2-3-13(24)7-16(12)25/h2-3,7,9,11,14,18,32H,4-6,8,10H2,1H3/t11-,18-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347190
PNG
(US10202404, Compound A-63)
Show SMILES Oc1c2C(=O)N3[C@H](Cn2cc(-c2nnc(Cc4ccc(F)cc4F)s2)c1=O)O[C@H]1CCC[C@@H]31 |r|
Show InChI InChI=1S/C22H18F2N4O4S/c23-11-5-4-10(13(24)7-11)6-16-25-26-21(33-16)12-8-27-9-17-28(14-2-1-3-15(14)32-17)22(31)18(27)20(30)19(12)29/h4-5,7-8,14-15,17,30H,1-3,6,9H2/t14-,15+,17+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347216
PNG
(US10202404, Compound B-9)
Show SMILES Oc1c2C(=O)N3C[C@H]4C[C@H]4[C@H]3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O |r|
Show InChI InChI=1S/C21H16F2N4O3S/c22-11-2-1-9(14(23)5-11)4-16-24-25-20(31-16)13-7-26-8-15-12-3-10(12)6-27(15)21(30)17(26)19(29)18(13)28/h1-2,5,7,10,12,15,29H,3-4,6,8H2/t10-,12-,15-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
hek293 luciferase


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM578558
PNG
(3-[3-(1,3- dimethylpyrazol- 4-yl)-5-fluoro-2- pyri...)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1cn(C)nc1C |c:9|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a


TBA

Assay Description
Purpose of the AssayThe purpose of this assay is to identify small molecule inhibitors of Keap1, preventing Keap1 binding to Nrf2, and thus activatin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2GQ720P
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461433
PNG
(CHEMBL4225441)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(C)CCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36|
Show InChI InChI=1S/C45H68N2O4S/c1-31(2)34-16-21-45(30-46(8)24-9-25-47-26-28-52(50,51)29-27-47)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(48)49)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39H,1,9,14-16,18-30H2,2-8H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347235
PNG
(US10202404, Compound C-7)
Show SMILES CCN1CN(CCCOC)C(=O)c2c(O)c(=O)c(cn12)-c1nnc(Cc2ccc(F)cc2F)s1
Show InChI InChI=1S/C22H23F2N5O4S/c1-3-28-12-27(7-4-8-33-2)22(32)18-20(31)19(30)15(11-29(18)28)21-26-25-17(34-21)9-13-5-6-14(23)10-16(13)24/h5-6,10-11,31H,3-4,7-9,12H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
hek293 luciferase


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50502733
PNG
(CHEMBL4446699 | US11479539, Compound 80)
Show SMILES CO[C@]1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1ccns1 |r,c:9|
Show InChI InChI=1S/C18H16FN3O2S/c1-17(2)10-18(24-3,7-11(8-20)16(17)23)15-13(6-12(19)9-21-15)14-4-5-22-25-14/h4-7,9H,10H2,1-3H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a


TBA

Assay Description
Purpose of the AssayThe purpose of this assay is to identify small molecule inhibitors of Keap1, preventing Keap1 binding to Nrf2, and thus activatin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2GQ720P
More data for this
Ligand-Target Pair
hek293 luciferase


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM578561
PNG
(3-[5-fluoro-3-(1- phenylpyrazol-4- yl)-2-pyridyl]-...)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1cnn(c1)-c1ccccc1 |c:9|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a


TBA

Assay Description
Purpose of the AssayThe purpose of this assay is to identify small molecule inhibitors of Keap1, preventing Keap1 binding to Nrf2, and thus activatin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2GQ720P
More data for this
Ligand-Target Pair
hek293 luciferase


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50502732
PNG
(CHEMBL4557371 | US11479539, Compound 69)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1cnn(C)c1 |c:9|
Show InChI InChI=1S/C19H19FN4O2/c1-18(2)11-19(26-4,6-12(7-21)17(18)25)16-15(5-14(20)9-22-16)13-8-23-24(3)10-13/h5-6,8-10H,11H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a


TBA

Assay Description
Purpose of the AssayThe purpose of this assay is to identify small molecule inhibitors of Keap1, preventing Keap1 binding to Nrf2, and thus activatin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2GQ720P
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347252
PNG
(US10202404, Compound C-27)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1CCOC
Show InChI InChI=1S/C22H23F2N5O5S/c1-33-7-5-28-12-27-11-15(19(30)20(31)18(27)22(32)29(28)6-8-34-2)21-26-25-17(35-21)9-13-3-4-14(23)10-16(13)24/h3-4,10-11,31H,5-9,12H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461415
PNG
(CHEMBL4224747)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(CCCN1CCS(=O)(=O)CC1)C1CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:39|
Show InChI InChI=1S/C47H70N2O4S/c1-32(2)36-17-22-47(31-49(35-13-14-35)26-8-25-48-27-29-54(52,53)30-28-48)24-23-45(6)38(41(36)47)15-16-40-44(5)20-18-37(33-9-11-34(12-10-33)42(50)51)43(3,4)39(44)19-21-46(40,45)7/h9-12,18,35-36,38-41H,1,8,13-17,19-31H2,2-7H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461418
PNG
(CHEMBL4228598)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:27|
Show InChI InChI=1S/C40H60N2O2/c1-26(2)29-15-20-40(25-42-24-8-23-41)22-21-38(6)31(34(29)40)13-14-33-37(5)18-16-30(27-9-11-28(12-10-27)35(43)44)36(3,4)32(37)17-19-39(33,38)7/h9-12,16,29,31-34,42H,1,8,13-15,17-25,41H2,2-7H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 538 total )  |  Next  |  Last  >>
Jump to: