BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 501 hits with Last Name = 'hayashi' and Initial = 'h'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469417
PNG
(CHEMBL4293023)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
 0.00120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498523
PNG
(CHEMBL3605643)
Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
 0.00150n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM719
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 0.00230 -69.1n/an/an/an/an/a6.237



National Cancer Institute



Assay Description
Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...

Antimicrob Agents Chemother 37: 810-7 (1993)


Article DOI: 10.1128/aac.37.4.810
BindingDB Entry DOI: 10.7270/Q2KH0KHT
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498524
PNG
(CHEMBL3605638)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N=[N+]=[N-] |r|
Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.00390n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM579
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.00550 -66.9n/an/an/an/an/a6.237



National Cancer Institute



Assay Description
Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...

Antimicrob Agents Chemother 37: 810-7 (1993)


Article DOI: 10.1128/aac.37.4.810
BindingDB Entry DOI: 10.7270/Q2KH0KHT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498534
PNG
(CHEMBL3605635)
Show SMILES [H][C@]12OC[C@H](NC(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.00630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM793
PNG
((2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12 |r|
Show InChI InChI=1S/C36H45N5O7S/c1-35(2,3)40-33(46)31-36(4,5)49-21-41(31)34(47)30(44)25(18-22-12-7-6-8-13-22)39-32(45)26(19-28(37)42)38-29(43)20-48-27-17-11-15-23-14-9-10-16-24(23)27/h6-17,25-26,30-31,44H,18-21H2,1-5H3,(H2,37,42)(H,38,43)(H,39,45)(H,40,46)/t25-,26-,30-,31+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 0.00680 -66.3n/an/an/an/an/a6.237



National Cancer Institute



Assay Description
Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...

Antimicrob Agents Chemother 37: 810-7 (1993)


Article DOI: 10.1128/aac.37.4.810
BindingDB Entry DOI: 10.7270/Q2KH0KHT
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498528
PNG
(CHEMBL3605644)
Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
 0.00990n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498531
PNG
(CHEMBL3605642)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498527
PNG
(CHEMBL3605640)
Show SMILES [H][C@]12OC[C@H](NC(=O)OC(C)(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C33H47N3O10S/c1-21(2)17-36(47(40,41)24-14-12-23(42-6)13-15-24)18-27(37)25(16-22-10-8-7-9-11-22)34-31(38)45-28-20-44-30-29(28)26(19-43-30)35-32(39)46-33(3,4)5/h7-15,21,25-30,37H,16-20H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29-,30+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498526
PNG
(CHEMBL3605636)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C |r|
Show InChI InChI=1S/C30H43N3O8S/c1-20(2)16-33(42(36,37)23-13-11-22(38-5)12-14-23)17-26(34)24(15-21-9-7-6-8-10-21)31-30(35)41-27-19-40-29-28(27)25(18-39-29)32(3)4/h6-14,20,24-29,34H,15-19H2,1-5H3,(H,31,35)/t24-,25-,26+,27-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498530
PNG
(CHEMBL3605637)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)CC |r|
Show InChI InChI=1S/C32H47N3O8S/c1-6-34(7-2)27-20-41-31-30(27)29(21-42-31)43-32(37)33-26(17-23-11-9-8-10-12-23)28(36)19-35(18-22(3)4)44(38,39)25-15-13-24(40-5)14-16-25/h8-16,22,26-31,36H,6-7,17-21H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30-,31+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469413
PNG
(CHEMBL4286231)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H41N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h5-14,21,24,26-29,35H,1,15-20H2,2-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469407
PNG
(CHEMBL4286714)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(COC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N3O9S/c1-20(2)17-32(43(37,38)24-12-10-22(40-4)11-13-24)18-27(34)25(14-21-8-6-5-7-9-21)31-29(35)41-23-15-26-28(16-23)42-30(36)33(26)19-39-3/h5-13,20,23,25-28,34H,14-19H2,1-4H3,(H,31,35)/t23-,25+,26+,27-,28-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
 0.0160n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498532
PNG
(CHEMBL3605641)
Show SMILES [H][C@]12OC[C@H](NC(=O)OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(37,38)22-12-10-21(39-3)11-13-22)16-25(34)23(14-20-8-6-5-7-9-20)31-30(36)43-26-18-42-28-27(26)24(17-41-28)32-29(35)40-4/h5-13,19,23-28,34H,14-18H2,1-4H3,(H,31,36)(H,32,35)/t23-,24-,25+,26-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0240n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498533
PNG
(CHEMBL3605646)
Show SMILES [H][C@]12OC[C@H](NCC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H43N3O8S/c1-5-31-25-18-39-29-28(25)27(19-40-29)41-30(35)32-24(15-21-9-7-6-8-10-21)26(34)17-33(16-20(2)3)42(36,37)23-13-11-22(38-4)12-14-23/h6-14,20,24-29,31,34H,5,15-19H2,1-4H3,(H,32,35)/t24-,25-,26+,27-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469410
PNG
(CHEMBL4277886)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24+,25+,26-,27-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50004276
PNG
(1-Isopropyl-2-oxo-1,2-dihydro-quinoline-4-carboxyl...)
Show SMILES CC(C)n1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
Show InChI InChI=1S/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.0320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.

J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM580
PNG
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

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

Similars
PDB
Article
PubMed
 0.0350n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469405
PNG
(CHEMBL4292006)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H43N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21,25,27-30,36H,3,15-20H2,1-2,4-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498529
PNG
(CHEMBL3605645)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C35H51N3O10S/c1-8-38(34(41)48-35(4,5)6)28-21-45-32-31(28)30(22-46-32)47-33(40)36-27(18-24-12-10-9-11-13-24)29(39)20-37(19-23(2)3)49(42,43)26-16-14-25(44-7)15-17-26/h9-17,23,27-32,39H,8,18-22H2,1-7H3,(H,36,40)/t27-,28-,29+,30-,31-,32+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0480n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.0500n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478141
PNG
(CHEMBL403526)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccc2OCOc2c1)NC(=O)c1cccc(N)c1Cl
Show InChI InChI=1S/C33H37ClN4O6S/c1-18-7-5-8-19(2)22(18)15-36-31(41)29-33(3,4)45-16-38(29)32(42)28(39)24(13-20-11-12-25-26(14-20)44-17-43-25)37-30(40)21-9-6-10-23(35)27(21)34/h5-12,14,24,28-29,39H,13,15-17,35H2,1-4H3,(H,36,41)(H,37,40)/t24-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0700n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469412
PNG
(CHEMBL4277970)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)27-16-14-25(44-3)15-17-27)22-31(39)28(18-24-10-6-5-7-11-24)36-34(40)46-26-19-30-33(20-26)47-35(41)38(30)29-12-8-9-13-32(29)45-4/h5-17,23,26,28,30-31,33,39H,18-22H2,1-4H3,(H,36,40)/t26-,28+,30+,31-,33-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM719
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 0.0880 -59.7n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...

J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50088504
PNG
(A-84538 | ABBOTT-84538 | CHEBI:45409 | Norvir | Ri...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
 0.0980n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478138
PNG
(CHEMBL256934 | SM-309515)
Show SMILES COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1
Show InChI InChI=1S/C33H39ClN4O5S/c1-19-9-6-10-20(2)24(19)17-36-31(41)29-33(3,4)44-18-38(29)32(42)28(39)26(16-21-11-7-12-22(15-21)43-5)37-30(40)23-13-8-14-25(35)27(23)34/h6-15,26,28-29,39H,16-18,35H2,1-5H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.134n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50213021
PNG
(CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.138n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478135
PNG
(CHEMBL409007)
Show SMILES COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
Show InChI InChI=1S/C33H39ClN4O5S/c1-19-8-6-9-20(2)24(19)17-36-31(41)29-33(3,4)44-18-38(29)32(42)28(39)26(16-21-12-14-22(43-5)15-13-21)37-30(40)23-10-7-11-25(35)27(23)34/h6-15,26,28-29,39H,16-18,35H2,1-5H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.138n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469418
PNG
(CHEMBL4283819)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CCC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h6-14,21,24,26-29,35H,5,15-20H2,1-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478136
PNG
(CHEMBL257257)
Show SMILES CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1
Show InChI InChI=1S/C34H41ClN4O5S/c1-6-44-23-15-13-22(14-16-23)17-27(38-31(41)24-11-8-12-26(36)28(24)35)29(40)33(43)39-19-45-34(4,5)30(39)32(42)37-18-25-20(2)9-7-10-21(25)3/h7-16,27,29-30,40H,6,17-19,36H2,1-5H3,(H,37,42)(H,38,41)/t27-,29-,30+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.152n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469406
PNG
(CHEMBL4277539)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H45N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21-22,25,27-30,36H,15-20H2,1-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469409
PNG
(CHEMBL4278306)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24-,25+,26+,27-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM718
PNG
((4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formam...)
Show SMILES CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r|
Show InChI InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.160 -58.2n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...

J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478137
PNG
(CHEMBL271391)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccc2OCOc2c1)NC(=O)c1cccc(N)c1Cl
Show InChI InChI=1S/C32H35ClN4O6S/c1-18-7-4-5-8-20(18)15-35-30(40)28-32(2,3)44-16-37(28)31(41)27(38)23(13-19-11-12-24-25(14-19)43-17-42-24)36-29(39)21-9-6-10-22(34)26(21)33/h4-12,14,23,27-28,38H,13,15-17,34H2,1-3H3,(H,35,40)(H,36,39)/t23-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.163n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469408
PNG
(CHEMBL4278989)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C32H41N5O7S2/c1-19(2)17-37(46(41,42)23-11-12-24-29(16-23)45-30(34-24)33-21-9-10-21)18-27(38)25(13-20-7-5-4-6-8-20)35-31(39)43-22-14-26-28(15-22)44-32(40)36(26)3/h4-8,11-12,16,19,21-22,25-28,38H,9-10,13-15,17-18H2,1-3H3,(H,33,34)(H,35,39)/t22-,25+,26+,27-,28-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.190n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478143
PNG
(CHEMBL269904)
Show SMILES COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1
Show InChI InChI=1S/C32H37ClN4O5S/c1-19-9-5-6-11-21(19)17-35-30(40)28-32(2,3)43-18-37(28)31(41)27(38)25(16-20-10-7-12-22(15-20)42-4)36-29(39)23-13-8-14-24(34)26(23)33/h5-15,25,27-28,38H,16-18,34H2,1-4H3,(H,35,40)(H,36,39)/t25-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.255n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM717
PNG
((4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydro...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1Cl |r|
Show InChI InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.290 -56.6n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...

J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478144
PNG
(CHEMBL272025)
Show SMILES CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
Show InChI InChI=1S/C33H39ClN4O5S/c1-5-43-23-15-13-21(14-16-23)17-26(37-30(40)24-11-8-12-25(35)27(24)34)28(39)32(42)38-19-44-33(3,4)29(38)31(41)36-18-22-10-7-6-9-20(22)2/h6-16,26,28-29,39H,5,17-19,35H2,1-4H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.310n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50004292
PNG
(2-Isopropoxy-quinoline-4-carboxylic acid 8-methyl-...)
Show SMILES CC(C)Oc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
Show InChI InChI=1S/C21H26N2O3/c1-13(2)25-20-12-18(17-6-4-5-7-19(17)22-20)21(24)26-16-10-14-8-9-15(11-16)23(14)3/h4-7,12-16H,8-11H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.310n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.

J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478142
PNG
(CHEMBL272797)
Show SMILES COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
Show InChI InChI=1S/C32H37ClN4O5S/c1-19-8-5-6-9-21(19)17-35-30(40)28-32(2,3)43-18-37(28)31(41)27(38)25(16-20-12-14-22(42-4)15-13-20)36-29(39)23-10-7-11-24(34)26(23)33/h5-15,25,27-28,38H,16-18,34H2,1-4H3,(H,35,40)(H,36,39)/t25-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.311n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50004279
PNG
(2-Propoxy-quinoline-4-carboxylic acid 8-methyl-8-a...)
Show SMILES CCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
Show InChI InChI=1S/C21H26N2O3/c1-3-10-25-20-13-18(17-6-4-5-7-19(17)22-20)21(24)26-16-11-14-8-9-15(12-16)23(14)2/h4-7,13-16H,3,8-12H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.

J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM580
PNG
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
 0.330 -56.3n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...

J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469416
PNG
(CHEMBL4286215)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
 0.330n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478140
PNG
(CHEMBL404154)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1Cl
Show InChI InChI=1S/C31H35ClN4O4S/c1-19-10-7-8-13-21(19)17-34-29(39)27-31(2,3)41-18-36(27)30(40)26(37)24(16-20-11-5-4-6-12-20)35-28(38)22-14-9-15-23(33)25(22)32/h4-15,24,26-27,37H,16-18,33H2,1-3H3,(H,34,39)(H,35,38)/t24-,26-,27+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.353n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
 0.359n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50004288
PNG
(2-Butoxy-quinoline-4-carboxylic acid 8-methyl-8-az...)
Show SMILES CCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
Show InChI InChI=1S/C22H28N2O3/c1-3-4-11-26-21-14-19(18-7-5-6-8-20(18)23-21)22(25)27-17-12-15-9-10-16(13-17)24(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.390n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.

J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 501 total )  |  Next  |  Last  >>
Jump to: