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Compile Data Set for Download or QSAR

Found 12341 hits with Last Name = 'liu' and Initial = 'l'   
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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme from mouse


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50025009
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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0.00240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028641
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1,1-dimethyl-e...)
Show SMILES CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-22(2,9-13-10-25-18-16(26-13)17(23)28-21(24)29-18)12-5-3-11(4-6-12)19(32)27-14(20(33)34)7-8-15(30)31/h3-6,10,14H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50004544
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028605
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-propyl-ami...)
Show SMILES CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,10,15H,2,7-9,11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.00300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
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
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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0.00320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00340n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014707
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-propyl]-benzoy...)
Show SMILES CC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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0.00520n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014706
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-butyl]-benzoyl...)
Show SMILES CCC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H25N7O5/c1-2-12(15-10-25-19-17(26-15)18(23)28-22(24)29-19)9-11-3-5-13(6-4-11)20(32)27-14(21(33)34)7-8-16(30)31/h3-6,10,12,14H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00550n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting Dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
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
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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0.00560n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
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
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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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


Article DOI: 10.1021/jm00164a033
BindingDB Entry DOI: 10.7270/Q2T43S3F
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
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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0.00600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008287
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)
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0.00700n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


Article DOI: 10.1021/jm00164a033
BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus enoyl ACP reductase


Eur J Med Chem 88: 66-73 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.008
BindingDB Entry DOI: 10.7270/Q25T3N3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008285
PNG
(2-{4-[1-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylme...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26N6O5/c1-2-13(9-12-10-16-19(24)28-23(25)29-20(16)26-11-12)14-3-5-15(6-4-14)21(32)27-17(22(33)34)7-8-18(30)31/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0130n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


Article DOI: 10.1021/jm00164a033
BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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0.0250n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.0290n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]-5-HT


J Med Chem 43: 1339-49 (2001)


Article DOI: 10.1021/jm9911433
BindingDB Entry DOI: 10.7270/Q2RJ4HQ3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7026
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2/t29-,30-,35+,36+/m1/s1
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0.0300 -62.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50356880
PNG
(CHEMBL1915536)
Show SMILES CNC1CN(C1)c1cc(NCC(C)(C)C)nc(N)n1
Show InChI InChI=1S/C13H24N6/c1-13(2,3)8-16-10-5-11(18-12(14)17-10)19-6-9(7-19)15-4/h5,9,15H,6-8H2,1-4H3,(H3,14,16,17,18)
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0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamas...


Bioorg Med Chem Lett 21: 6596-602 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.125
BindingDB Entry DOI: 10.7270/Q20C4W6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7020
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c38-27-5-1-3-25(15-27)21-40-29(17-23-7-9-31-33(19-23)47-13-11-45-31)35(42)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(37(40)44)22-26-4-2-6-28(39)16-26/h1-10,15-16,19-20,29-30,35-36,42-43H,11-14,17-18,21-22,38-39H2/t29-,30-,35+,36+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7019
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O9/c1-25(44)31-7-3-5-29(17-31)23-42-33(19-27-9-11-35-37(21-27)51-15-13-49-35)39(46)40(47)34(20-28-10-12-36-38(22-28)52-16-14-50-36)43(41(42)48)24-30-6-4-8-32(18-30)26(2)45/h3-12,17-18,21-22,33-34,39-40,46-47H,13-16,19-20,23-24H2,1-2H3/t33-,34-,39+,40+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7024
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C45H42N2O7/c48-43-37(23-29-11-15-39-41(25-29)53-19-17-51-39)46(27-31-9-13-33-5-1-3-7-35(33)21-31)45(50)47(28-32-10-14-34-6-2-4-8-36(34)22-32)38(44(43)49)24-30-12-16-40-42(26-30)54-20-18-52-40/h1-16,21-22,25-26,37-38,43-44,48-49H,17-20,23-24,27-28H2/t37-,38-,43+,44+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7028
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O7/c1-25(44)31-7-3-5-29(19-31)23-42-35(21-27-9-11-37-33(17-27)13-15-49-37)39(46)40(47)36(22-28-10-12-38-34(18-28)14-16-50-38)43(41(42)48)24-30-6-4-8-32(20-30)26(2)45/h3-12,17-20,35-36,39-40,46-47H,13-16,21-24H2,1-2H3/t35-,36-,39+,40+/m1/s1
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0.0480 -61.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7025
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C39H42N2O9/c42-23-27-5-1-25(2-6-27)21-40-31(17-29-9-11-33-35(19-29)49-15-13-47-33)37(44)38(45)32(18-30-10-12-34-36(20-30)50-16-14-48-34)41(39(40)46)22-26-3-7-28(24-43)8-4-26/h1-12,19-20,31-32,37-38,42-45H,13-18,21-24H2/t31-,32-,37+,38+/m1/s1
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0.0500 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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0.0750n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147013
PNG
(CHEMBL3764559)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1[N+]([O-])=O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-3-1-2-4-11(10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/m0./s1
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0.0900n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50040861
PNG
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of TS by spectrophotometry


Bioorg Med Chem 19: 3585-94 (2011)


Article DOI: 10.1016/j.bmc.2011.03.067
BindingDB Entry DOI: 10.7270/Q22V2GGP
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM164488
PNG
(US9066954, 373)
Show SMILES Fc1cc(F)cc(c1)-c1ccc2nnc(CNc3ccnc4cc(OCCn5cncn5)cnc34)n2n1
Show InChI InChI=1S/C24H18F2N10O/c25-16-7-15(8-17(26)9-16)19-1-2-22-32-33-23(36(22)34-19)12-29-20-3-4-28-21-10-18(11-30-24(20)21)37-6-5-35-14-27-13-31-35/h1-4,7-11,13-14H,5-6,12H2,(H,28,29)
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US Patent
0.100 -57.5n/an/an/an/an/a8.027



Amgen Inc.

US Patent


Assay Description
A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward pri...


US Patent US9066954 (2015)


BindingDB Entry DOI: 10.7270/Q2N878JD
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147016
PNG
(CHEMBL3763300)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1Cl)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C18H28ClO8S.ClH/c19-11-4-2-1-3-10(11)7-27-18(17(26)12(22)5-20)14(24)9-28-8-13(23)16(25)15(28)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,28?;/m0./s1
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0.100n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7021
PNG
((4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-bis(2,...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C38H42N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(38(42)45)22-26-4-2-6-28(39)16-26/h2-11,16-17,20-21,30-31,36-37,40,43-44H,12-15,18-19,22-23,39H2,1H3/t30-,31-,36+,37+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7029
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c38-29-5-1-3-25(17-29)21-40-31(19-23-7-9-33-27(15-23)11-13-45-33)35(42)36(43)32(20-24-8-10-34-28(16-24)12-14-46-34)41(37(40)44)22-26-4-2-6-30(39)18-26/h1-10,15-18,31-32,35-36,42-43H,11-14,19-22,38-39H2/t31-,32-,35+,36+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147107
PNG
(CHEMBL3763319)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
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0.110n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7022
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(NC)c3)C2=O)c1
Show InChI InChI=1S/C39H44N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)38(45)32(20-26-10-12-34-36(22-26)50-16-14-48-34)43(39(42)46)24-28-6-4-8-30(18-28)41-2/h3-12,17-18,21-22,31-32,37-38,40-41,44-45H,13-16,19-20,23-24H2,1-2H3/t31-,32-,37+,38+/m1/s1
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0.140 -58.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123599
PNG
(ETORPHINE)
Show SMILES CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O
Show InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 25: 4689-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.092
BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50367123
PNG
(ETORPHINE | M99)
Show SMILES CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(O)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O
Show InChI InChI=1S/C24H31NO4/c1-4-7-21(2,27)16-13-22-8-9-24(16,28)20-23(22)10-11-25(3)17(22)12-14-5-6-15(26)19(29-20)18(14)23/h5-6,8-9,16-17,20,26-28H,4,7,10-13H2,1-3H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 1301-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.078
BindingDB Entry DOI: 10.7270/Q2MP546B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50041086
PNG
(CHEMBL3355430)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1
Show InChI InChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147158
PNG
(CHEMBL3764745)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
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0.180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.200n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7030
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(NC)c3)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-40-31-7-3-5-27(19-31)23-42-33(21-25-9-11-35-29(17-25)13-15-47-35)37(44)38(45)34(22-26-10-12-36-30(18-26)14-16-48-36)43(39(42)46)24-28-6-4-8-32(20-28)41-2/h3-12,17-20,33-34,37-38,40-41,44-45H,13-16,21-24H2,1-2H3/t33-,34-,37+,38+/m1/s1
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0.200 -57.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410611
PNG
(CHEMBL414669)
Show SMILES CN(N1CCN(C)CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H33N7O2S/c1-30-14-16-32(17-15-30)31(2)24-28-21(18-35-24)19-6-8-20(9-7-19)22(33)29-25(10-4-3-5-11-25)23(34)27-13-12-26/h6-9,18H,3-5,10-11,13-17H2,1-2H3,(H,27,34)(H,29,33)
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0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7023
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis(2...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C31H38N2O7/c34-29-23(13-21-5-7-25-27(15-21)39-11-9-37-25)32(17-19-1-2-19)31(36)33(18-20-3-4-20)24(30(29)35)14-22-6-8-26-28(16-22)40-12-10-38-26/h5-8,15-16,19-20,23-24,29-30,34-35H,1-4,9-14,17-18H2/t23-,24-,29+,30+/m1/s1
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0.270 -56.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410588
PNG
(CHEMBL200708)
Show SMILES CC(C)(C)N1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-26(2,3)33-17-15-32(16-18-33)25-30-22(19-36-25)20-7-9-21(10-8-20)23(34)31-27(11-5-4-6-12-27)24(35)29-14-13-28/h7-10,19H,4-6,11-12,14-18H2,1-3H3,(H,29,35)(H,31,34)
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0.290n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM164473
PNG
(US9066954, 302)
Show SMILES COc1ccc2c(OCc3nnc4c(F)cc(cn34)-c3cc(C)cs3)ccnc2c1
Show InChI InChI=1S/C22H17FN4O2S/c1-13-7-20(30-12-13)14-8-17(23)22-26-25-21(27(22)10-14)11-29-19-5-6-24-18-9-15(28-2)3-4-16(18)19/h3-10,12H,11H2,1-2H3
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US Patent
0.300 -54.7n/an/an/an/an/a8.027



Amgen Inc.

US Patent


Assay Description
A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward pri...


US Patent US9066954 (2015)


BindingDB Entry DOI: 10.7270/Q2N878JD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374645
PNG
(CHEMBL272939)
Show SMILES CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
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