new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 4164 hits with Last Name = 'guo' and Initial = 'z'   
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
ADAM17


(Homo sapiens (Human))
BDBM50332270
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
PDB
MMDB

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

Patents

MMDB
PDB
Article
PubMed
0.0600 -57.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r|
Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325003
PNG
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332265
PNG
((R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3F)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332262
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292694
PNG
((1R,2S)-1-(3-fluoro-4-((2-(pyridin-3-yl)quinolin-4...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3cccnc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM26524
PNG
((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26524
PNG
((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.140 -55.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
Reactome pathway
KEGG

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.149n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292693
PNG
((1R,2S)-1-(3-fluoro-4-((2-(1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1ccc(n1)-c1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2F)c2ccccc2n1 |r|
Show InChI InChI=1S/C26H24FN5O4/c1-32-9-8-21(30-32)22-11-16(17-4-2-3-5-20(17)29-22)14-36-23-7-6-15(10-19(23)27)12-26(25(28)34)13-18(26)24(33)31-35/h2-11,18,35H,12-14H2,1H3,(H2,28,34)(H,31,33)/t18-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292691
PNG
((1R,2S)-1-(3-fluoro-4-((2-(pyrrolidin-1-yl)quinoli...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCCC3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C26H27FN4O4/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)7-8-22(20)35-15-17-12-23(31-9-3-4-10-31)29-21-6-2-1-5-18(17)21/h1-2,5-8,11-12,19,34H,3-4,9-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332289
PNG
((R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332288
PNG
((R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CN=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30/h2-7,10H,11-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332278
PNG
((R)-5-((1H-indol-5-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4[nH]ccc4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-4-3-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-5-19-15(10-14)7-9-24-19/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM26525
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

MMDB
PDB
Article
PubMed
0.180n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26525
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
PDB
MMDB

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

Patents

MMDB
PDB
Article
PubMed
0.180 -55.1n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50332290
PNG
((R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cn1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332279
PNG
((R)-5-((1H-indol-6-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4cc[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-5-4-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-3-15-7-9-24-19(15)10-14/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332264
PNG
((R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(F)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-6-5-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)8-7-13-3-2-4-15(22)9-13/h2-6,9-10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243056
PNG
(CHEMBL4085232)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325002
PNG
((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccc(=O)[nH]c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H17FN4O4/c24-17-7-3-15-11-28(20(30)18(15)9-17)12-23(21(31)26-22(32)27-23)16-5-1-13(2-6-16)14-4-8-19(29)25-10-14/h1-10H,11-12H2,(H,25,29)(H2,26,27,31,32)/t23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50213665
PNG
((S)-1-(3-(1-(4-(1H-tetrazol-5-yl)phenethylamino)pr...)
Show SMILES C[C@H](CNCCc1ccc(cc1)-c1nnn[nH]1)c1c2CN(CCc2[nH]c1-c1cc(C)cc(C)c1)C(=O)Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C36H37F4N7O/c1-21-15-22(2)17-26(16-21)34-33(23(3)19-41-13-11-24-7-9-25(10-8-24)35-43-45-46-44-35)28-20-47(14-12-31(28)42-34)32(48)18-27-29(36(38,39)40)5-4-6-30(27)37/h4-10,15-17,23,41-42H,11-14,18-20H2,1-3H3,(H,43,44,45,46)/t23-/m1/s1
KEGG

UniProtKB/SwissProt

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



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR


Bioorg Med Chem Lett 17: 3845-50 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.009
BindingDB Entry DOI: 10.7270/Q2JD4WHQ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122654
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243045
PNG
(CHEMBL4095412)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343977
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292690
PNG
((1R,2S)-1-(3-fluoro-4-((2-morpholinoquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCOCC3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C26H27FN4O5/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)5-6-22(20)36-15-17-12-23(31-7-9-35-10-8-31)29-21-4-2-1-3-18(17)21/h1-6,11-12,19,34H,7-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.210n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332291
PNG
((R)-5-((4-((hydroxyimino)(4-methylpiperazin-1-yl)m...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=NO)N3CCN(C)CC3)C(=O)c2c1 |r,w:25.27|
Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,37H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292688
PNG
((1S,2R)-N-hydroxy-2-((S)-3-hydroxypyrrolidine-1-ca...)
Show SMILES ONC(=O)[C@H]1C[C@]1(Cc1ccc(OCc2cc(nc3ccccc23)-c2ccccc2)cc1)C(=O)N1CC[C@H](O)C1 |r|
Show InChI InChI=1S/C32H31N3O5/c36-24-14-15-35(19-24)31(38)32(18-27(32)30(37)34-39)17-21-10-12-25(13-11-21)40-20-23-16-29(22-6-2-1-3-7-22)33-28-9-5-4-8-26(23)28/h1-13,16,24,27,36,39H,14-15,17-20H2,(H,34,37)/t24-,27+,32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332263
PNG
((R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(F)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292689
PNG
((1R,2S)-N2-hydroxy-N1,N1-dimethyl-1-(4-((2-phenylq...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C30H29N3O4/c1-33(2)29(35)30(18-25(30)28(34)32-36)17-20-12-14-23(15-13-20)37-19-22-16-27(21-8-4-3-5-9-21)31-26-11-7-6-10-24(22)26/h3-16,25,36H,17-19H2,1-2H3,(H,32,34)/t25-,30+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.280n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332285
PNG
((R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)et...)
Show SMILES CCN1CCN(Cc2ccc(cc2)C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)CC1 |r|
Show InChI InChI=1S/C28H31N5O4/c1-3-31-12-14-32(15-13-31)17-21-6-4-20(5-7-21)10-11-28(26(35)29-27(36)30-28)19-33-18-22-8-9-23(37-2)16-24(22)25(33)34/h4-9,16H,3,12-15,17-19H2,1-2H3,(H2,29,30,35,36)/t28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50213671
PNG
((S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(quinoxalin-...)
Show SMILES C[C@H](CNCCc1ccc2nccnc2c1)c1c2CN(CCc2[nH]c1-c1cc(C)cc(C)c1)C(=O)Cc1c(F)cccc1C(F)(F)F
Show InChI InChI=1S/C37H37F4N5O/c1-22-15-23(2)17-26(16-22)36-35(24(3)20-42-11-9-25-7-8-32-33(18-25)44-13-12-43-32)28-21-46(14-10-31(28)45-36)34(47)19-27-29(37(39,40)41)5-4-6-30(27)38/h4-8,12-13,15-18,24,42,45H,9-11,14,19-21H2,1-3H3/t24-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR


Bioorg Med Chem Lett 17: 3845-50 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.009
BindingDB Entry DOI: 10.7270/Q2JD4WHQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243039
PNG
(CHEMBL4089108)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292681
PNG
((1S,2R)-N-hydroxy-2-((S)-2-(hydroxymethyl)pyrrolid...)
Show SMILES OC[C@@H]1CCCN1C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50377895
PNG
(CHEMBL556355)
Show InChI InChI=1S/C28H30ClF4N3O4.ClH/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30;/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3;1H/t18-;/m1./s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.360n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292682
PNG
((1R,2S)-1-(3-fluoro-4-((2-phenylquinolin-4-yl)meth...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C30H28FN3O4/c1-34(2)29(36)30(17-23(30)28(35)33-37)16-19-12-13-27(24(31)14-19)38-18-21-15-26(20-8-4-3-5-9-20)32-25-11-7-6-10-22(21)25/h3-15,23,37H,16-18H2,1-2H3,(H,33,35)/t23-,30+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.360n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292687
PNG
((1S,2R)-2-((R)-3-(dimethylamino)pyrrolidine-1-carb...)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C34H36N4O4/c1-37(2)26-16-17-38(21-26)33(40)34(20-29(34)32(39)36-41)19-23-12-14-27(15-13-23)42-22-25-18-31(24-8-4-3-5-9-24)35-30-11-7-6-10-28(25)30/h3-15,18,26,29,41H,16-17,19-22H2,1-2H3,(H,36,39)/t26-,29-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.380n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50213664
PNG
((S)-5-(2-(2-(2-(3,5-dimethylphenyl)-5-(2-(2-fluoro...)
Show SMILES C[C@H](CNCCc1ccc(=O)n(C)c1)c1c2CN(CCc2[nH]c1-c1cc(C)cc(C)c1)C(=O)Cc1c(F)cccc1C(F)(F)F
Show InChI InChI=1S/C35H38F4N4O2/c1-21-14-22(2)16-25(15-21)34-33(23(3)18-40-12-10-24-8-9-31(44)42(4)19-24)27-20-43(13-11-30(27)41-34)32(45)17-26-28(35(37,38)39)6-5-7-29(26)36/h5-9,14-16,19,23,40-41H,10-13,17-18,20H2,1-4H3/t23-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR


Bioorg Med Chem Lett 17: 3845-50 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.009
BindingDB Entry DOI: 10.7270/Q2JD4WHQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50313839
PNG
((R)-5-((6-chloro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc(cc1)[C@]1(CN2Cc3ccc(Cl)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C18H13ClFN3O3/c19-12-4-1-10-8-23(15(24)14(10)7-12)9-18(16(25)21-17(26)22-18)11-2-5-13(20)6-3-11/h1-7H,8-9H2,(H2,21,22,25,26)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE by FRET assay


Bioorg Med Chem Lett 20: 1877-80 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.148
BindingDB Entry DOI: 10.7270/Q2F76CQ9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50098391
PNG
((S)-4-(2-(azetidin-2-yl)ethoxy)-7-chloro-2-oxo-N-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O |r|
Show InChI InChI=1S/C28H28ClN5O3/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-6-19-4-8-31-19)21-12-20(22(29)13-23(21)33-28(25)36)27(35)34-24-5-7-30-14-32-24/h5,7,10-14,19,31H,4,6,8-9H2,1-3H3,(H,33,36)(H,30,32,34,35)/t19-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243097
PNG
(CHEMBL4060386)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243134
PNG
(CHEMBL4079423)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122652
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H33F2N5O3S/c1-3-40-36(46)41-26-19-17-25(18-20-26)33-29(22-42(2)21-24-11-6-4-7-12-24)32-34(45)44(27-13-8-5-9-14-27)37(47)43(35(32)48-33)23-28-30(38)15-10-16-31(28)39/h4-20H,3,21-23H2,1-2H3,(H2,40,41,46)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243094
PNG
(CHEMBL4090901)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243092
PNG
(CHEMBL4088194)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50243087
PNG
(CHEMBL4065885)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3037-3042 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.062
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 4164 total )  |  Next  |  Last  >>
Jump to: