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Compile Data Set for Download or QSAR

Found 10513 hits with Last Name = 'ali' and Initial = 'j'   
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
HIV-1 protease


(Human immunodeficiency virus)		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
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<0.00100n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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 0.00300n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.00430n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5'-nucleotidase


(Homo sapiens (Human))		BDBM50527134
PNG
(CHEMBL4471306 | US20230295213, Compound a)
Show SMILES C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1F |r|
Show InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive reversible inhibition of human C-terminal His6-tagged CD73 expressed in HEK293 cells using AMP as substrate preincubated with substrate f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00525
BindingDB Entry DOI: 10.7270/Q29W0K29
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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 0.00528n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against Dihydrofolate reductase derived from L1210 cells.

J Med Chem 35: 332-7 (1992)


BindingDB Entry DOI: 10.7270/Q2N58KBS
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
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 0.00530n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50008293
PNG
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-9-30(12-13-10-16-19(24)28-23(25)29-20(16)26-11-13)15-5-3-14(4-6-15)21(33)27-17(22(34)35)7-8-18(31)32/h1,3-6,10-11,17H,7-9,12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,26,28,29)
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 0.00585n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells.

J Med Chem 35: 332-7 (1992)


BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50008292
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CN(CC#C)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)
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 0.00687n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells.

J Med Chem 35: 332-7 (1992)


BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50089452
PNG
(CHEMBL3578201)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(O)=O |r,wU:5.5,wD:10.9,(14.8,28.06,;14.79,26.82,;15.85,26.2,;13.45,26.06,;12.12,26.84,;10.78,26.08,;9.45,26.86,;8.11,26.1,;8.1,24.87,;6.78,26.88,;5.44,26.12,;4.11,26.9,;2.77,26.14,;1.44,26.92,;.1,26.16,;-1.22,26.94,;-1.21,28.49,;.13,29.24,;.15,30.78,;1.49,31.54,;2.82,30.75,;3.89,31.36,;2.8,29.21,;1.46,28.46,;-2.57,26.19,;-3.63,26.81,;-2.58,24.65,;-3.92,23.89,;-3.93,22.35,;-2.6,21.57,;-1.26,22.33,;-1.25,23.87,;-2.61,20.02,;-3.95,19.26,;-3.96,17.72,;-2.63,16.94,;-1.29,17.71,;-1.28,19.25,;-2.64,15.4,;-3.97,14.64,;-3.98,13.1,;-2.65,12.32,;-1.31,13.09,;-1.31,14.63,;-2.65,10.78,;-3.99,10.02,;-3.99,8.48,;-2.66,7.7,;-1.33,8.47,;-1.32,10.01,;-2.66,6.16,;-3.73,5.55,;-1.33,5.39,;0,6.16,;1.34,5.39,;1.34,3.85,;2.67,3.09,;2.68,2.06,;3.74,3.7,;0,3.08,;-1.33,3.85,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.07,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;5.43,24.58,;4.36,23.97,;6.5,23.96,;10.77,24.54,;11.83,23.92,;9.69,23.94,)|
Show InChI InChI=1S/C60H59BrN8O14/c61-39-8-4-36(5-9-39)35-69(22-2-1-3-48(58(78)79)63-60(82)64-49(59(80)81)19-21-53(72)73)56(75)38-7-20-52(62-34-38)67-27-23-65(24-28-67)40-10-12-41(13-11-40)66-25-29-68(30-26-66)55(74)37-6-16-44(57(76)77)47(31-37)54-45-17-14-42(70)32-50(45)83-51-33-43(71)15-18-46(51)54/h4-18,20,31-34,48-49,70H,1-3,19,21-30,35H2,(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,63,64,82)/t48-,49-/m0/s1
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 0.00860n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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 0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
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
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 0.0150n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of wild-type HIV PR

J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50089451
PNG
(CHEMBL3578202)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(O)=O)Cc2cc(CCC(O)=O)ccc2O)CC(O)=O)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1
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 0.0180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
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
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 0.0180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50194731
PNG
(Boc-Phe-psi[S-CH(OH)CH2]Phe-Gln-Phe-NH2 | CHEMBL26...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-32,44H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+,32+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
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
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 0.0240n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0260n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0290n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pyruvate decarboxylase


(Zymomonas mobilis subsp. mobilis (strain ATCC 3182...)		BDBM50589544
PNG
(CHEMBL3559521)
Show SMILES Cc1ncc(Cn2cc(CCOP(O)(=O)OP(O)(O)=O)nn2)c(N)n1
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 0.0300n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00085g
BindingDB Entry DOI: 10.7270/Q2M90DMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50581791
PNG
(CHEMBL5073221)
Show SMILES NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 0.0320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type HIV-1 protease assessed as initial inhibition constant by spectrophotometric analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02177
BindingDB Entry DOI: 10.7270/Q208695M
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0320n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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 0.0400n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50046832
PNG
(CHEMBL3309678)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
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 0.0449n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...

Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50046832
PNG
(CHEMBL3309678)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50089454
PNG
(CHEMBL3578199)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)c1ccc(cn1)C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C41H51BrN8O9/c1-28(51)46-18-20-47(21-19-46)32-10-12-33(13-11-32)48-22-24-49(25-23-48)36-15-7-30(26-43-36)38(54)50(27-29-5-8-31(42)9-6-29)17-3-2-4-34(39(55)56)44-41(59)45-35(40(57)58)14-16-37(52)53/h5-13,15,26,34-35H,2-4,14,16-25,27H2,1H3,(H,52,53)(H,55,56)(H,57,58)(H2,44,45,59)/t34-,35-/m0/s1
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 0.0490n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0540n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0550n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.0600n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.0600n/an/an/an/an/an/an/an/a



Institut de Recherches Servier, Centre de Recherches de Croissy

Curated by PDSP Ki Database




Synapse 35: 79-95 (2000)


Article DOI: 10.1002/(SICI)1098-2396(200002)35:2<79::AID-SYN1>3.0.CO;2-X
BindingDB Entry DOI: 10.7270/Q2XK8D4N
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.0600n/an/an/an/an/an/an/an/a



Institut de Recherches Servier, Centre de Recherches de Croissy

Curated by PDSP Ki Database




Synapse 35: 79-95 (2000)


Article DOI: 10.1002/(SICI)1098-2396(200002)35:2<79::AID-SYN1>3.0.CO;2-X
BindingDB Entry DOI: 10.7270/Q2XK8D4N
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.0600n/an/an/an/an/an/an/an/a



Institut de Recherches Servier, Centre de Recherches de Croissy

Curated by PDSP Ki Database




Synapse 35: 79-95 (2000)


Article DOI: 10.1002/(SICI)1098-2396(200002)35:2<79::AID-SYN1>3.0.CO;2-X
BindingDB Entry DOI: 10.7270/Q2XK8D4N
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50089455
PNG
(CHEMBL3578197)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)c1ccc(cn1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C34H46N8O9/c1-23(43)39-14-16-40(17-15-39)25-6-8-26(9-7-25)41-18-20-42(21-19-41)29-11-5-24(22-36-29)31(46)35-13-3-2-4-27(32(47)48)37-34(51)38-28(33(49)50)10-12-30(44)45/h5-9,11,22,27-28H,2-4,10,12-21H2,1H3,(H,35,46)(H,44,45)(H,47,48)(H,49,50)(H2,37,38,51)/t27-,28-/m0/s1
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 0.0710n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50143837
PNG
((S)-4-[(S)-2-((2R,3S)-3-Benzyloxycarbonylamino-2-h...)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)/t26-,27-,28-,29-,32+/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of Val82Ala mutant of HIV PR

J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50089453
PNG
(CHEMBL3578200)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCN(CC3)c3ccc(cc3)N3CCN(CC3)c3ccc(cn3)C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc3ccc(Br)cc3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C76H116BrN11O23S/c77-60-11-8-58(9-12-60)56-88(22-4-3-5-63(73(94)95)80-75(98)81-64(74(96)97)17-19-70(91)92)72(93)59-10-18-67(79-55-59)86-27-23-84(24-28-86)61-13-15-62(16-14-61)85-25-29-87(30-26-85)69(90)20-31-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-54-111-52-50-109-48-46-107-44-42-105-40-38-103-36-34-101-32-21-78-68(89)7-2-1-6-66-71-65(57-112-66)82-76(99)83-71/h8-16,18,55,63-66,71H,1-7,17,19-54,56-57H2,(H,78,89)(H,91,92)(H,94,95)(H,96,97)(H2,80,81,98)(H2,82,83,99)/t63-,64-,65-,66-,71-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.120n/an/an/an/an/an/an/an/a



Institut de Recherches Servier, Centre de Recherches de Croissy

Curated by PDSP Ki Database




Synapse 35: 79-95 (2000)


Article DOI: 10.1002/(SICI)1098-2396(200002)35:2<79::AID-SYN1>3.0.CO;2-X
BindingDB Entry DOI: 10.7270/Q2XK8D4N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
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
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 0.120n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of D25N/V82A mutant of HIV PR

J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.130n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.130n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM17350
PNG
((4S)-4-[(2S)-2-{[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
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 0.150n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM17350
PNG
((4S)-4-[(2S)-2-{[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
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 0.150n/an/an/an/an/an/a4.7n/a



Academy of Sciences of the Czech Republic



Assay Description
Inhibition constants were determined by a spectrophotometric assay with the chromogenic peptide substrate.

J Med Chem 46: 1636-44 (2003)


Article DOI: 10.1021/jm021079g
BindingDB Entry DOI: 10.7270/Q29Z932M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.170n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50046850
PNG
(CHEMBL3311268)
Show SMILES CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C14H23N3O8/c1-8(18)15-7-3-2-4-9(12(21)22)16-14(25)17-10(13(23)24)5-6-11(19)20/h9-10H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...

J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50046850
PNG
(CHEMBL3311268)
Show SMILES CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C14H23N3O8/c1-8(18)15-7-3-2-4-9(12(21)22)16-14(25)17-10(13(23)24)5-6-11(19)20/h9-10H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-/m0/s1
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 0.174n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...

Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50143837
PNG
((S)-4-[(S)-2-((2R,3S)-3-Benzyloxycarbonylamino-2-h...)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)/t26-,27-,28-,29-,32+/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of wild-type HIV PR

J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
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
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 0.180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50113598
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19ClF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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 0.180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against factor Xa,activity expressed as Ki nM

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		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
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 0.220n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate carboxypeptidase 2


(Homo sapiens (Human))		BDBM50046831
PNG
(CHEMBL3309680)
Show SMILES CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H32BrN5O10/c1-13(30)25-10-11-39-18-12-14(24)5-6-15(18)27-22(37)26-9-3-2-4-16(20(33)34)28-23(38)29-17(21(35)36)7-8-19(31)32/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,30)(H,31,32)(H,33,34)(H,35,36)(H2,26,27,37)(H2,28,29,38)/t16-,17-/m0/s1
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 0.221n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...

Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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