BindingDB logo
myBDB logout

PubMed code 10821712

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Type-1 angiotensin II receptor


(RABBIT)		BDBM50044518
PNG
(5-Butyl-2-(2-nitro-phenyl)-4-[2'-(1H-tetrazol-5-yl...)
Show SMILES CCCCc1nn(-c2ccccc2[N+]([O-])=O)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C26H24N8O3/c1-2-3-12-24-29-33(22-10-6-7-11-23(22)34(36)37)26(35)32(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-27-30-31-28-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,27,28,30,31)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.850n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 1

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.20n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 1

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50044543
PNG
(5-Butyl-2-(2-isopropyl-phenyl)-4-[2'-(1H-tetrazol-...)
Show SMILES CCCCc1nn(-c2ccccc2C(C)C)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C29H31N7O/c1-4-5-14-27-32-36(26-13-9-8-10-23(26)20(2)3)29(37)35(27)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)28-30-33-34-31-28/h6-13,15-18,20H,4-5,14,19H2,1-3H3,(H,30,31,33,34)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.40n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 1

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50088244
PNG
(7-[3-(2-Cyclopropylmethyl-3-methoxymethyl-4-thiazo...)
Show SMILES CCCc1c(OCCCOc2ccc(-c3cscn3)c(COC)c2CC2CC2)ccc2CC[C@@H](Oc12)C(O)=O
Show InChI InChI=1S/C31H37NO6S/c1-3-5-23-27(11-8-21-9-12-29(31(33)34)38-30(21)23)36-14-4-15-37-28-13-10-22(26-18-39-19-32-26)25(17-35-2)24(28)16-20-6-7-20/h8,10-11,13,18-20,29H,3-7,9,12,14-17H2,1-2H3,(H,33,34)/t29-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.20n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to leukotriene B4 receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50088245
PNG
(4-[6-Amino-2-(4-formyl-phenylethynyl)-purin-9-yl]-...)
Show SMILES CCNC(=O)[C@H]1CC([C@H](OC)[C@@H]1OC)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1
Show InChI InChI=1S/C24H26N6O4/c1-4-26-24(32)16-11-17(21(34-3)20(16)33-2)30-13-27-19-22(25)28-18(29-23(19)30)10-9-14-5-7-15(12-31)8-6-14/h5-8,12-13,16-17,20-21H,4,11H2,1-3H3,(H,26,32)(H2,25,28,29)/t16-,17?,20+,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PubMed
 6.30n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Adenosine A2A receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50035451
PNG
(2-{4-[3-butyl-5-oxo-1-(2-trifluoromethylphenyl)-4,...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H33F3N4O5S/c1-5-6-15-27-35-38(25-13-9-8-12-24(25)31(32,33)34)29(40)37(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)44(41,42)36-28(39)43-30(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,36,39)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 17n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 2

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50088242
PNG
(4-(6-Amino-2-thiazol-2-ylethynyl-purin-9-yl)-2,3-d...)
Show SMILES CCNC(=O)[C@H]1CC([C@H](OC)[C@@H]1OC)n1cnc2c(N)nc(nc12)C#Cc1nccs1
Show InChI InChI=1S/C20H23N7O3S/c1-4-22-20(28)11-9-12(17(30-3)16(11)29-2)27-10-24-15-18(21)25-13(26-19(15)27)5-6-14-23-7-8-31-14/h7-8,10-12,16-17H,4,9H2,1-3H3,(H,22,28)(H2,21,25,26)/t11-,12?,16+,17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PubMed
 41n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Adenosine A2A receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088241
PNG
(3-(3,4-Dichloro-phenyl)-5-hydroxy-4-(4-methoxy-ben...)
Show SMILES COc1ccc(CC2C(C(=O)O[C@@]2(O)c2ccc(OC)cc2)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C25H22Cl2O5/c1-30-18-8-3-15(4-9-18)13-20-23(16-5-12-21(26)22(27)14-16)24(28)32-25(20,29)17-6-10-19(31-2)11-7-17/h3-12,14,20,23,29H,13H2,1-2H3/t20?,23?,25-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 170n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin A receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50035441
PNG
(4'-[3-Butyl-1-(3-nitro-phenyl)-5-oxo-1,5-dihydro-[...)
Show SMILES CCCCc1nn(-c2cccc(c2)[N+]([O-])=O)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H28ClN5O6S/c1-2-3-15-30-34-37(24-9-8-10-25(20-24)38(41)42)32(40)36(30)21-22-16-18-23(19-17-22)26-11-5-7-14-29(26)45(43,44)35-31(39)27-12-4-6-13-28(27)33/h4-14,16-20H,2-3,15,21H2,1H3,(H,35,39)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 173n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 2

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50088246
PNG
(7-[3-(4-Acetyl-3-hydroxymethyl-2-propyl-phenoxy)-p...)
Show SMILES CCCc1c(OCCCOc2ccc3CC[C@@H](Oc3c2CCC)C(O)=O)ccc(C(C)=O)c1CO
Show InChI InChI=1S/C28H36O7/c1-4-7-21-23(17-29)20(18(3)30)11-14-24(21)33-15-6-16-34-25-12-9-19-10-13-26(28(31)32)35-27(19)22(25)8-5-2/h9,11-12,14,26,29H,4-8,10,13,15-17H2,1-3H3,(H,31,32)/t26-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 320n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to leukotriene B4 receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088243
PNG
(3-Benzo[1,3]dioxol-5-yl-4-benzyl-5-(3,4-dichloro-p...)
Show SMILES O[C@]1(OC(=O)C(C1Cc1ccccc1)c1ccc2OCOc2c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H18Cl2O5/c25-18-8-7-16(12-19(18)26)24(28)17(10-14-4-2-1-3-5-14)22(23(27)31-24)15-6-9-20-21(11-15)30-13-29-20/h1-9,11-12,17,22,28H,10,13H2/t17?,22?,24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 400n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin A receptor

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50035451
PNG
(2-{4-[3-butyl-5-oxo-1-(2-trifluoromethylphenyl)-4,...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H33F3N4O5S/c1-5-6-15-27-35-38(25-13-9-8-12-24(25)31(32,33)34)29(40)37(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)44(41,42)36-28(39)43-30(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,36,39)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
n/an/a 0.450n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Angiotensin II receptor, type 2 binding

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50037605
PNG
((S)-2-[(S)-2-(Benzothiazole-2-carbonyl)-pyrrolidin...)
Show SMILES O=C(OCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C25H25N3O4S/c29-22(23-26-18-10-4-5-13-21(18)33-23)19-11-6-14-27(19)24(30)20-12-7-15-28(20)25(31)32-16-17-8-2-1-3-9-17/h1-5,8-10,13,19-20H,6-7,11-12,14-16H2/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
n/an/a 5n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase activity

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50088247
PNG
(CHEMBL303966 | Oxo-{(S)-1-[(S)-1-(4-phenyl-butyryl...)
Show SMILES CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
Show InChI InChI=1S/C23H30N2O5/c1-2-30-23(29)21(27)18-12-7-16-25(18)22(28)19-13-8-15-24(19)20(26)14-6-11-17-9-4-3-5-10-17/h3-5,9-10,18-19H,2,6-8,11-16H2,1H3/t18-,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 10n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase activity

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034013
PNG
((S)-9-Bromo-4-ethyl-4-hydroxy-11-methyl-1,12-dihyd...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(Br)cc4c(C)c3Cn1c2=O
Show InChI InChI=1S/C20H16BrN3O4/c1-3-20(27)13-5-15-17-11(7-24(15)18(25)12(13)8-28-19(20)26)9(2)10-4-16(21)22-6-14(10)23-17/h4-6,27H,3,7-8H2,1-2H3/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 28n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA topoisomerase I

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50035441
PNG
(4'-[3-Butyl-1-(3-nitro-phenyl)-5-oxo-1,5-dihydro-[...)
Show SMILES CCCCc1nn(-c2cccc(c2)[N+]([O-])=O)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H28ClN5O6S/c1-2-3-15-30-34-37(24-9-8-10-25(20-24)38(41)42)32(40)36(30)21-22-16-18-23(19-17-22)26-11-5-7-14-29(26)45(43,44)35-31(39)27-12-4-6-13-28(27)33/h4-14,16-20H,2-3,15,21H2,1H3,(H,35,39)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
n/an/a 31n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Angiotensin II receptor, type 2 binding

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034014
PNG
((S)-4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-3,4,12,...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(cc4c(C)c3Cn1c2=O)C#N
Show InChI InChI=1S/C21H16N4O4/c1-3-21(28)15-5-17-18-13(8-25(17)19(26)14(15)9-29-20(21)27)10(2)12-4-11(6-22)23-7-16(12)24-18/h4-5,7,28H,3,8-9H2,1-2H3/t21-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 143n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA topoisomerase I

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Angiotensin II receptor, type 1 binding

J Med Chem 43: 1993-2006 (2000)


BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%