BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1800 hits with Last Name = 'hawkins' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Chymase


(Homo sapiens (Human))
BDBM50208224
PNG
(2-(3-((1-(2-naphthoyl)piperidin-4-yl)(methyl)carba...)
Show SMILES CN(C1CCN(CC1)C(=O)c1ccc2ccccc2c1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chymase


(Homo sapiens (Human))
BDBM50208222
PNG
((E)-2-(3-chloro-5-fluorostyrylamino)-1-(5-chlorobe...)
Show SMILES CP(O)(=O)C(C(=O)NC=Cc1cc(F)cc(Cl)c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(16-10-28-17-3-2-12(20)9-15(16)17)19(24)23-5-4-11-6-13(21)8-14(22)7-11/h2-10,18H,1H3,(H,23,24)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
17.5n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
PDB

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
20n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
21n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50208228
PNG
(1-(5-chlorobenzo[b]thiophen-3-yl)-2-(naphthalen-2-...)
Show SMILES OP(O)(=O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
36n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin G


(Homo sapiens (Human))
BDBM50208224
PNG
(2-(3-((1-(2-naphthoyl)piperidin-4-yl)(methyl)carba...)
Show SMILES CN(C1CCN(CC1)C(=O)c1ccc2ccccc2c1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
38n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil Cat G


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA(A) receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
51n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222653
PNG
((S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H...)
Show SMILES COC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
Show InChI InChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
73n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
96n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222669
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridin...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br
Show InChI InChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
120n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222657
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyr...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br
Show InChI InChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
200n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA(A) receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
200n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
210n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
1.10E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor (GABA(A)) subunit alpha-4


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
1.90E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
2.00E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor (GABA(A)) subunit alpha-4


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
2.30E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50208228
PNG
(1-(5-chlorobenzo[b]thiophen-3-yl)-2-(naphthalen-2-...)
Show SMILES OP(O)(=O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
9.50E+3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil Cat G


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222656
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-di...)
Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br
Show InChI InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.0750n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167611
PNG
((2R,5R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C21H24ClFN2O6S/c1-21(2)10-15(26)11-25(19(21)20(27)24-28)32(29,30)17-7-5-16(6-8-17)31-12-13-3-4-14(23)9-18(13)22/h3-9,15,19,26,28H,10-12H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167619
PNG
((2R,5R)-5-Hydroxy-3,3-dimethyl-1-[4-(4-methyl-benz...)
Show SMILES Cc1ccc(COc2ccc(cc2)S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
Show InChI InChI=1S/C22H28N2O6S/c1-15-4-6-16(7-5-15)14-30-18-8-10-19(11-9-18)31(28,29)24-13-17(25)12-22(2,3)20(24)21(26)23-27/h4-11,17,20,25,27H,12-14H2,1-3H3,(H,23,26)/t17-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167618
PNG
((2R,5R)-1-[4-(4-Bromo-benzyloxy)-benzenesulfonyl]-...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C21H25BrN2O6S/c1-21(2)11-16(25)12-24(19(21)20(26)23-27)31(28,29)18-9-7-17(8-10-18)30-13-14-3-5-15(22)6-4-14/h3-10,16,19,25,27H,11-13H2,1-2H3,(H,23,26)/t16-,19+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222678
PNG
(4-bromo-5-(2-chlorobenzamido)-N-(2-(1'-methyl-1,4'...)
Show SMILES CN1CCC(CC1)N1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1
Show InChI InChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29782
PNG
(7,6,5 tricyclic sulfonamide, 22)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50167620
PNG
((2R,5R)-1-[4-(5-Fluoro-2-methyl-benzyloxy)-benzene...)
Show SMILES Cc1ccc(F)cc1COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)CC[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H23FN2O6S/c1-13-2-3-15(21)10-14(13)12-29-17-5-7-18(8-6-17)30(27,28)23-11-16(24)4-9-19(23)20(25)22-26/h2-3,5-8,10,16,19,24,26H,4,9,11-12H2,1H3,(H,22,25)/t16-,19-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229676
PNG
(CHEMBL78697)
Show SMILES Nc1nnn(n1)[C@H]1C[N@@]2CC[C@H]1C2
Show InChI InChI=1S/C7H12N6/c8-7-9-11-13(10-7)6-4-12-2-1-5(6)3-12/h5-6H,1-4H2,(H2,8,10)/t5-,6-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]oxotremorine-M (OXO-M) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167621
PNG
((2R,5R)-5-Hydroxy-3,3-dimethyl-1-[4-(3-methyl-benz...)
Show SMILES Cc1cccc(COc2ccc(cc2)S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)c1
Show InChI InChI=1S/C22H28N2O6S/c1-15-5-4-6-16(11-15)14-30-18-7-9-19(10-8-18)31(28,29)24-13-17(25)12-22(2,3)20(24)21(26)23-27/h4-11,17,20,25,27H,12-14H2,1-3H3,(H,23,26)/t17-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229669
PNG
(CHEMBL309432)
Show SMILES OC(c1nnn(n1)C1CN2CCC1CC2)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H23N5O/c27-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-22-24-26(23-20)19-15-25-13-11-16(19)12-14-25/h1-10,16,19,27H,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]quinuclidinyl benzilate (QNB) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322882
PNG
(CHEMBL1210359 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222658
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyri...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCC2CCN(CC2)c2ccncc2)c1Br
Show InChI InChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322883
PNG
(3-ethoxy-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifl...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C34H36F3N3O5S/c1-3-45-30-20-26(19-29(21-30)40(46(2,43)44)28-15-8-5-9-16-28)33(42)39-31(18-24-11-6-4-7-12-24)32(41)23-38-22-25-13-10-14-27(17-25)34(35,36)37/h4-17,19-21,31-32,38,41H,3,18,22-23H2,1-2H3,(H,39,42)/t31-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167609
PNG
((2R,5R)-1-[4-(2,4-Dichloro-benzyloxy)-benzenesulfo...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C21H24Cl2N2O6S/c1-21(2)10-15(26)11-25(19(21)20(27)24-28)32(29,30)17-7-5-16(6-8-17)31-12-13-3-4-14(22)9-18(13)23/h3-9,15,19,26,28H,10-12H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222676
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-[...)
Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1-c1ccccc1)C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50208225
PNG
((E)-2-(3-chlorostyrylamino)-1-(5-chlorobenzo[b]thi...)
Show SMILES CP(O)(=O)C(C(=O)NC=Cc1cccc(Cl)c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C19H16Cl2NO3PS/c1-26(24,25)18(16-11-27-17-6-5-14(21)10-15(16)17)19(23)22-8-7-12-3-2-4-13(20)9-12/h2-11,18H,1H3,(H,22,23)(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229684
PNG
(CHEMBL78615)
Show SMILES Clc1nnn(n1)C12CCN(C1)CCC2
Show InChI InChI=1S/C8H12ClN5/c9-7-10-12-14(11-7)8-2-1-4-13(6-8)5-3-8/h1-6H2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]oxotremorine-M (OXO-M) from rat cerebral cortex muscarinic acetylcholine receptor


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167605
PNG
((2R,5R)-1-[4-(4-Fluoro-2-methyl-benzyloxy)-benzene...)
Show SMILES Cc1cc(F)ccc1COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)CC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C22H27FN2O6S/c1-14-10-16(23)5-4-15(14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-17(26)11-22(2,3)20(25)21(27)24-28/h4-10,17,20,26,28H,11-13H2,1-3H3,(H,24,27)/t17-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229669
PNG
(CHEMBL309432)
Show SMILES OC(c1nnn(n1)C1CN2CCC1CC2)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H23N5O/c27-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-22-24-26(23-20)19-15-25-13-11-16(19)12-14-25/h1-10,16,19,27H,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]oxotremorine-M (OXO-M) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222663
PNG
(4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyr...)
Show SMILES Clc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H24Cl2N6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26786
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C31H39FN4O5S/c1-3-34-24-18-26(30(32)28(19-24)36-14-7-8-15-42(36,39)40)31(38)35-27(17-22-10-5-4-6-11-22)29(37)21-33-20-23-12-9-13-25(16-23)41-2/h4-6,9-13,16,18-19,27,29,33-34,37H,3,7-8,14-15,17,20-21H2,1-2H3,(H,35,38)/t27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1800 total )  |  Next  |  Last  >>
Jump to: