BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 2410 hits with Last Name = 'wirth' and Initial = 'k'   
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
B2 bradykinin receptor


(Cavia porcellus)		BDBM50075000
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
Show InChI InChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.100n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074978
PNG
(2-[3-(4-Amino-butyl)-ureido]-N-[4-chloro-2-cyano-3...)
Show SMILES CN(C(=O)CNC(=O)NCCCCN)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C26H29ClN6O3/c1-17-8-9-18-6-5-7-23(25(18)32-17)36-16-20-19(14-29)22(11-10-21(20)27)33(2)24(34)15-31-26(35)30-13-4-3-12-28/h5-11H,3-4,12-13,15-16,28H2,1-2H3,(H2,30,31,35)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.100n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074986
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C31H24ClF3N4O3/c1-19-6-10-21-4-3-5-27(30(21)38-19)42-18-24-23(16-36)26(14-13-25(24)32)39(2)29(41)17-37-28(40)15-9-20-7-11-22(12-8-20)31(33,34)35/h3-15H,17-18H2,1-2H3,(H,37,40)/b15-9+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.300n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074997
PNG
((E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[4-methoxy-...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C32H33N5O5S/c1-20-9-12-23-7-6-8-27(31(23)35-20)42-19-24-26(41-4)14-13-25(32(24)43-5)37(3)30(40)18-34-29(39)16-11-22-10-15-28(33-17-22)36-21(2)38/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38)/b16-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.600n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074993
PNG
((E)-N-({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxy...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(C)c(COc2cccc3ccc(C)nc23)c1C
Show InChI InChI=1S/C32H30F3N3O3/c1-20-8-16-27(22(3)26(20)19-41-28-7-5-6-24-13-9-21(2)37-31(24)28)38(4)30(40)18-36-29(39)17-12-23-10-14-25(15-11-23)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-12+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.30n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074982
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
Show InChI InChI=1S/C28H25Cl2N3O4S/c1-17-32-28-23(8-5-9-24(28)38-17)37-16-20-21(29)11-12-22(27(20)30)33(2)26(35)15-31-25(34)13-10-18-6-4-7-19(14-18)36-3/h4-14H,15-16H2,1-3H3,(H,31,34)/b13-10+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.30n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074983
PNG
((E)-N-({[2-Chloro-4-methoxy-3-(2-methyl-quinolin-8...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2ccc(cc2)C(F)(F)F)c(Cl)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.30n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074984
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C28H25Cl2N3O3S/c1-17-7-9-19(10-8-17)11-14-25(34)31-15-26(35)33(3)22-13-12-21(29)20(27(22)30)16-36-23-5-4-6-24-28(23)32-18(2)37-24/h4-14H,15-16H2,1-3H3,(H,31,34)/b14-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.80n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074992
PNG
((E)-N-({[4-Chloro-2-methoxy-3-(2-methyl-quinolin-8...)
Show SMILES COc1c(COc2cccc3ccc(C)nc23)c(Cl)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(29(21)37-19)42-18-23-24(32)14-15-25(30(23)41-3)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 2.5n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074980
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37)/b13-8+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 2.80n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074990
PNG
(4-[3-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-yl...)
Show SMILES CN(C(=O)CNC(=O)NCCCC(O)=O)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C26H26ClN5O5/c1-16-8-9-17-5-3-6-22(25(17)31-16)37-15-19-18(13-28)21(11-10-20(19)27)32(2)23(33)14-30-26(36)29-12-4-7-24(34)35/h3,5-6,8-11H,4,7,12,14-15H2,1-2H3,(H,34,35)(H2,29,30,36)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 2.90n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074991
PNG
((E)-Penta-2,4-dienoic acid ({[2,4-dichloro-3-(2-me...)
Show SMILES CN(C(=O)CNC(=O)\C=C\C=C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C23H21Cl2N3O3S/c1-4-5-9-20(29)26-12-21(30)28(3)17-11-10-16(24)15(22(17)25)13-31-18-7-6-8-19-23(18)27-14(2)32-19/h4-11H,1,12-13H2,2-3H3,(H,26,29)/b9-5+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.10n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074985
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccco1)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C25H21Cl2N3O4S/c1-15-29-25-20(6-3-7-21(25)35-15)34-14-17-18(26)9-10-19(24(17)27)30(2)23(32)13-28-22(31)11-8-16-5-4-12-33-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b11-8+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.40n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074998
PNG
((E)-N-({[4-Methoxy-3-(2-methyl-quinolin-8-yloxymet...)
Show SMILES CCCOc1c(COc2cccc3ccc(C)nc23)c(OC)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C34H34F3N3O5/c1-5-19-44-33-26(21-45-29-8-6-7-24-13-9-22(2)39-32(24)29)28(43-4)17-16-27(33)40(3)31(42)20-38-30(41)18-12-23-10-14-25(15-11-23)34(35,36)37/h6-18H,5,19-21H2,1-4H3,(H,38,41)/b18-12+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.90n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074994
PNG
(5-[({[4-Methoxy-3-(2-methyl-quinolin-8-yloxymethyl...)
Show SMILES COC(=O)CCCCC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1SC
Show InChI InChI=1S/C29H35N3O6S/c1-19-13-14-20-9-8-10-24(28(20)31-19)38-18-21-23(36-3)16-15-22(29(21)39-5)32(2)26(34)17-30-25(33)11-6-7-12-27(35)37-4/h8-10,13-16H,6-7,11-12,17-18H2,1-5H3,(H,30,33)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
 5.40n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074987
PNG
(CHEMBL113502 | N-[2-Cyano-4-methoxy-3-(2-methyl-qu...)
Show SMILES CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C25H27N5O4/c1-5-27-25(32)28-14-23(31)30(3)20-11-12-21(33-4)19(18(20)13-26)15-34-22-8-6-7-17-10-9-16(2)29-24(17)22/h6-12H,5,14-15H2,1-4H3,(H2,27,28,32)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 6n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074979
PNG
((E)-3-(4-Methoxy-phenyl)-N-({methyl-[3-(2-methyl-q...)
Show SMILES COc1ccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(SC)c(COc3cccc4ccc(C)nc34)c2SC)cc1
Show InChI InChI=1S/C32H33N3O4S2/c1-21-9-13-23-7-6-8-27(31(23)34-21)39-20-25-28(40-4)17-16-26(32(25)41-5)35(2)30(37)19-33-29(36)18-12-22-10-14-24(38-3)15-11-22/h6-18H,19-20H2,1-5H3,(H,33,36)/b18-12+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
 6.30n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074999
PNG
(CHEMBL114180 | N-[4-Chloro-2-cyano-3-(2-methyl-qui...)
Show SMILES CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C24H24ClN5O3/c1-4-27-24(32)28-13-22(31)30(3)20-11-10-19(25)18(17(20)12-26)14-33-21-7-5-6-16-9-8-15(2)29-23(16)21/h5-11H,4,13-14H2,1-3H3,(H2,27,28,32)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 8.30n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074996
PNG
(({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-yloxyme...)
Show SMILES CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 9.10n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074981
PNG
((E)-N-({[2,4-Dimethoxy-3-(2-methyl-quinolin-8-ylox...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2cccc(C)c2)c(OC)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/b17-13+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 9.20n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074995
PNG
((E)-N-({[2-Methoxy-3-(2-methyl-quinolin-8-yloxymet...)
Show SMILES COc1c(COc2cccc3ccc(C)nc23)c(SC)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C32H30F3N3O4S/c1-20-8-12-22-6-5-7-26(30(22)37-20)42-19-24-27(43-4)16-15-25(31(24)41-3)38(2)29(40)18-36-28(39)17-11-21-9-13-23(14-10-21)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 45n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074988
PNG
((E)-N-({[3-(Benzothiazol-4-yloxymethyl)-2,4-dichlo...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3scnc23)c1Cl
Show InChI InChI=1S/C27H23Cl2N3O3S/c1-17-6-8-18(9-7-17)10-13-24(33)30-14-25(34)32(2)21-12-11-20(28)19(26(21)29)15-35-22-4-3-5-23-27(22)31-16-36-23/h3-13,16H,14-15H2,1-2H3,(H,30,33)/b13-10+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 160n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074989
PNG
((E)-N-({[2,4-Dichloro-3-(2-phenyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3sc(nc23)-c2ccccc2)c1Cl
Show InChI InChI=1S/C33H27Cl2N3O3S/c1-21-11-13-22(14-12-21)15-18-29(39)36-19-30(40)38(2)26-17-16-25(34)24(31(26)35)20-41-27-9-6-10-28-32(27)37-33(42-28)23-7-4-3-5-8-23/h3-18H,19-20H2,1-2H3,(H,36,39)/b18-15+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.30E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196843
PNG
(CHEMBL3904640)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H21Cl4N3O3S/c21-10-6-13-12(14(22)7-10)8-15(27-5-1-2-11(25)9-27)20(13)30-16-3-4-17(31(26,28)29)19(24)18(16)23/h3-4,6-7,11,15,20H,1-2,5,8-9,25H2,(H2,26,28,29)/t11-,15+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50075000
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
Show InChI InChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074978
PNG
(2-[3-(4-Amino-butyl)-ureido]-N-[4-chloro-2-cyano-3...)
Show SMILES CN(C(=O)CNC(=O)NCCCCN)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C26H29ClN6O3/c1-17-8-9-18-6-5-7-23(25(18)32-17)36-16-20-19(14-29)22(11-10-21(20)27)33(2)24(34)15-31-26(35)30-13-4-3-12-28/h5-11H,3-4,12-13,15-16,28H2,1-2H3,(H2,30,31,35)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074986
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C31H24ClF3N4O3/c1-19-6-10-21-4-3-5-27(30(21)38-19)42-18-24-23(16-36)26(14-13-25(24)32)39(2)29(41)17-37-28(40)15-9-20-7-11-22(12-8-20)31(33,34)35/h3-15H,17-18H2,1-2H3,(H,37,40)/b15-9+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183942
PNG
(US9150526, 205)
Show SMILES COc1cccc(OC)c1-c1cc(cc(c1)C(F)(F)F)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C21H19F3N2O5/c1-11-25-26-20(31-11)15(10-18(27)28)12-7-13(9-14(8-12)21(22,23)24)19-16(29-2)5-4-6-17(19)30-3/h4-9,15H,10H2,1-3H3,(H,27,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 2n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196811
PNG
(CHEMBL3967635)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C21H23Cl3N2O3S/c1-30(27,28)14-3-4-20(18(24)11-14)29-21-16-9-13(22)10-17(23)15(16)12-19(21)26-7-2-5-25-6-8-26/h3-4,9-11,19,21,25H,2,5-8,12H2,1H3/t19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein


(Homo sapiens (Human))		BDBM50396564
PNG
(CHEMBL2171390)
Show SMILES Cc1ccccc1[C@H](CC(O)=O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(n1)-c1ccccc1F |r|
Show InChI InChI=1S/C26H28FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substra...

J Med Chem 55: 7636-49 (2012)


Article DOI: 10.1021/jm300663n
BindingDB Entry DOI: 10.7270/Q2SJ1MRZ
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183959
PNG
(US9150526, 222)
Show SMILES COc1ccc(cc1-c1cc(F)cc(c1)C(CC(O)=O)c1nnc(C)o1)C(C)(C)C#N
Show InChI InChI=1S/C23H22FN3O4/c1-13-26-27-22(31-13)19(11-21(28)29)15-7-14(8-17(24)9-15)18-10-16(23(2,3)12-25)5-6-20(18)30-4/h5-10,19H,11H2,1-4H3,(H,28,29)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 4n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196812
PNG
(CHEMBL3946835)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@@H](N)C2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-6-4-15(5-7-16)28-21-18-9-13(22)10-19(23)17(18)11-20(21)25-8-2-3-14(24)12-25/h4-7,9-10,14,20-21H,2-3,8,11-12,24H2,1H3/t14-,20+,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196805
PNG
(CHEMBL3978001)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@H](C2)NCCO)cc1 |r|
Show InChI InChI=1S/C23H28Cl2N2O4S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)27-9-2-3-16(14-27)26-8-10-28/h4-7,11-12,16,22-23,26,28H,2-3,8-10,13-14H2,1H3/t16-,22+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183758
PNG
(US9150526, 7)
Show SMILES COc1cccc(OC)c1-c1cc(F)cc(c1)C(CC(O)=O)c1ncc(C)s1
Show InChI InChI=1S/C21H20FNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 5n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Lysosomal protective protein


(Homo sapiens (Human))		BDBM50396562
PNG
(CHEMBL2171392)
Show SMILES Cc1ccccc1[C@H](CC(O)=O)NC(=O)c1cc(OC[C@H](O)C(C)(C)C)n(n1)-c1ccccc1F |r|
Show InChI InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substra...

J Med Chem 55: 7636-49 (2012)


Article DOI: 10.1021/jm300663n
BindingDB Entry DOI: 10.7270/Q2SJ1MRZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183901
PNG
(US9150526, 154)
Show SMILES COc1cccc(OC)c1-c1cc(Cl)cc(c1)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C20H19ClN2O5/c1-11-22-23-20(28-11)15(10-18(24)25)12-7-13(9-14(21)8-12)19-16(26-2)5-4-6-17(19)27-3/h4-9,15H,10H2,1-3H3,(H,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 5n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074997
PNG
((E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[4-methoxy-...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C32H33N5O5S/c1-20-9-12-23-7-6-8-27(31(23)35-20)42-19-24-26(41-4)14-13-25(32(24)43-5)37(3)30(40)18-34-29(39)16-11-22-10-15-28(33-17-22)36-21(2)38/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38)/b16-11+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196829
PNG
(CHEMBL3914729)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-5-3-15(4-6-16)28-21-18-11-14(22)12-19(23)17(18)13-20(21)25-9-2-7-24-8-10-25/h3-6,11-12,20-21,24H,2,7-10,13H2,1H3/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183943
PNG
(US9150526, 206)
Show SMILES COc1cc(C)cc(OC)c1-c1cc(cc(c1)C(F)(F)F)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C22H21F3N2O5/c1-11-5-17(30-3)20(18(6-11)31-4)14-7-13(8-15(9-14)22(23,24)25)16(10-19(28)29)21-27-26-12(2)32-21/h5-9,16H,10H2,1-4H3,(H,28,29)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 6n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183761
PNG
(US9150526, 10)
Show SMILES COc1cccc(OC)c1-c1cc(Cl)cc(c1)C(CC(O)=O)c1ncc(C)s1
Show InChI InChI=1S/C21H20ClNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 7n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger isoform 3


(Sus scrofa)		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of pig NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183902
PNG
(US9150526, 155)
Show SMILES COc1cc(C)cc(OC)c1-c1cc(Cl)cc(c1)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C21H21ClN2O5/c1-11-5-17(27-3)20(18(6-11)28-4)14-7-13(8-15(22)9-14)16(10-19(25)26)21-24-23-12(2)29-21/h5-9,16H,10H2,1-4H3,(H,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 8n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183949
PNG
(US9150526, 212)
Show SMILES COc1cccc(F)c1-c1cc(cc(c1)C(F)(F)F)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C20H16F4N2O4/c1-10-25-26-19(30-10)14(9-17(27)28)11-6-12(8-13(7-11)20(22,23)24)18-15(21)4-3-5-16(18)29-2/h3-8,14H,9H2,1-2H3,(H,27,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 8n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183918
PNG
(US9150526, 176)
Show SMILES COc1ccccc1-c1cc(Cl)cc(c1)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C19H17ClN2O4/c1-11-21-22-19(26-11)16(10-18(23)24)13-7-12(8-14(20)9-13)15-5-3-4-6-17(15)25-2/h3-9,16H,10H2,1-2H3,(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 10n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183944
PNG
(US9150526, 207)
Show SMILES COc1ccc2CC(C)(C)Oc2c1-c1cc(cc(c1)C(F)(F)F)C(CC(O)=O)c1nnc(C)o1
Show InChI InChI=1S/C24H23F3N2O5/c1-12-28-29-22(33-12)17(10-19(30)31)14-7-15(9-16(8-14)24(25,26)27)20-18(32-4)6-5-13-11-23(2,3)34-21(13)20/h5-9,17H,10-11H2,1-4H3,(H,30,31)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 10n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074982
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
Show InChI InChI=1S/C28H25Cl2N3O4S/c1-17-32-28-23(8-5-9-24(28)38-17)37-16-20-21(29)11-12-22(27(20)30)33(2)26(35)15-31-25(34)13-10-18-6-4-7-19(14-18)36-3/h4-14H,15-16H2,1-3H3,(H,31,34)/b13-10+
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI)

Bioorg Med Chem Lett 9: 327-32 (1999)


BindingDB Entry DOI: 10.7270/Q2416W7C
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Rattus norvegicus)		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of rat NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein


(Homo sapiens (Human))		BDBM50396560
PNG
(CHEMBL2171394)
Show SMILES Cc1ccccc1[C@H](CC(O)=O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(n1)-c1ccccc1F |r|
Show InChI InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substra...

J Med Chem 55: 7636-49 (2012)


Article DOI: 10.1021/jm300663n
BindingDB Entry DOI: 10.7270/Q2SJ1MRZ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196842
PNG
(CHEMBL3943277)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC3(CCNC3)C2)cc1 |r|
Show InChI InChI=1S/C23H26Cl2N2O3S/c1-31(28,29)17-4-2-16(3-5-17)30-22-19-10-15(24)11-20(25)18(19)12-21(22)27-9-7-23(14-27)6-8-26-13-23/h2-5,10-11,21-22,26H,6-9,12-14H2,1H3/t21-,22-,23?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Lysosomal protective protein [29-480]


(Homo sapiens (Human))		BDBM183801
PNG
(US9150526, 51)
Show SMILES COc1cccc(OC)c1-c1cccc(c1)C(CC(O)=O)c1ncc(C)s1
Show InChI InChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)16(11-19(23)24)14-6-4-7-15(10-14)20-17(25-2)8-5-9-18(20)26-3/h4-10,12,16H,11H2,1-3H3,(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 11n/an/an/an/a6.037



Sanofi

US Patent


Assay Description
Recombinant human cathepsin A (residues 29-480, with a C-terminal 10-His tag; R&D Systems, #1049-SE) was proteolytically activated with recombinant h...

US Patent US9150526 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VXP
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 2410 total )  |  Next  |  Last  >>
Jump to: