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

Found 798 hits with Last Name = 'jewell' and Initial = 'jp'   
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
Bombesin


(RAT)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from rat BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Bombesin


(RAT)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from rat BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Mus musculus)
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Bag-3 from mouse BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50336886
PNG
(1-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-2-[4-(...)
Show SMILES CC(C)(C)Cc1cnc(CC(C)(O)c2ccc(cc2)-c2ccc(F)cn2)[nH]1
Show InChI InChI=1S/C22H26FN3O/c1-21(2,3)11-18-14-25-20(26-18)12-22(4,27)16-7-5-15(6-8-16)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
4.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50336885
PNG
(2-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1-[4-(...)
Show SMILES CC(C)(C)Cc1cnc([nH]1)C(C)(O)Cc1ccc(cc1)-c1ccc(F)cn1
Show InChI InChI=1S/C22H26FN3O/c1-21(2,3)12-18-14-25-20(26-18)22(4,27)11-15-5-7-16(8-6-15)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
5.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50336889
PNG
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)
Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258532
PNG
(CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1 |r|
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258535
PNG
(CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1 |r|
Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258534
PNG
(CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258530
PNG
((S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(7-2-8-35(27)42(40,41)19-11-16(28)10-17(29)12-19)26(39)34-22(25(37)38)9-15-3-5-18(6-4-15)33-24(36)23-20(30)13-32-14-21(23)31/h3-6,10-14,22H,2,7-9H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t22-,27-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50347672
PNG
(CHEMBL1802904)
Show SMILES CCN1CCC(CC1)n1cc(cn1)-c1cnc2ccc3ccc(NS(=O)(=O)N(C)C)cc3c(=O)c2c1
Show InChI InChI=1S/C26H30N6O3S/c1-4-31-11-9-22(10-12-31)32-17-20(16-28-32)19-13-24-25(27-15-19)8-6-18-5-7-21(14-23(18)26(24)33)29-36(34,35)30(2)3/h5-8,13-17,22,29H,4,9-12H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence reson...


J Med Chem 54: 4092-108 (2011)


Article DOI: 10.1021/jm200112k
BindingDB Entry DOI: 10.7270/Q2X34ZFZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258532
PNG
(CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1 |r|
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1
PDB

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258533
PNG
(CHEMBL444822 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1 |r|
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24-,25-/m0/s1
PDB

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258534
PNG
(CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
PDB

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 5195-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.046
BindingDB Entry DOI: 10.7270/Q2028RMH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258535
PNG
(CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1 |r|
Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1
PDB

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

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



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50205166
PNG
(CHEMBL231636 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cncc(c1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-23-13-21(15-33-16-23)27(29,30)31)24(12-18-7-9-22(28)10-8-18)20-6-4-5-19(11-20)14-32/h4-11,13,15-17,24H,12H2,1-3H3,(H,34,35)/t17-,24+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2184-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.087
BindingDB Entry DOI: 10.7270/Q2HM584G
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060996+
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1
PDB

UniProtKB/SwissProt

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217220
PNG
(CHEMBL226590 | N-{(1S,2S)-2-(3-cyanophenyl)-3-[4-(...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cc(C)ccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H32FN3O3/c1-20-12-14-32-27(16-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(17-24)19-31)18-22-8-10-25(11-9-22)35-15-13-30/h5-12,14,16-17,21,26H,13,15,18H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200833
PNG
(CHEMBL373626 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H26ClF3N2O2/c1-17(22(19-7-5-4-6-8-19)15-18-9-12-21(27)13-10-18)32-24(33)25(2,3)34-23-14-11-20(16-31-23)26(28,29)30/h4-14,16-17,22H,15H2,1-3H3,(H,32,33)/t17-,22+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060996+
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182067
PNG
(US9145391, 1-35)
Show SMILES CC1CC(CCC1C(O)=O)C(C)(O)c1ccc(cn1)-c1cc(C)cc(Nc2cc(ccn2)C(F)F)n1
Show InChI InChI=1/C27H30F2N4O3/c1-15-10-21(32-24(11-15)33-23-13-17(25(28)29)8-9-30-23)18-4-7-22(31-14-18)27(3,36)19-5-6-20(26(34)35)16(2)12-19/h4,7-11,13-14,16,19-20,25,36H,5-6,12H2,1-3H3,(H,34,35)(H,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182098
PNG
(US9145391, 3-2 | US9145391, 3-3)
Show SMILES CC1CC(CCC1C(O)=O)Nc1ccc(cn1)-c1cc(C)cc(Nc2cc(ccn2)C(F)(F)F)n1
Show InChI InChI=1/C25H26F3N5O2/c1-14-9-20(32-23(10-14)33-22-12-17(7-8-29-22)25(26,27)28)16-3-6-21(30-13-16)31-18-4-5-19(24(34)35)15(2)11-18/h3,6-10,12-13,15,18-19H,4-5,11H2,1-2H3,(H,30,31)(H,34,35)(H,29,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182065
PNG
(US9145391, 1-33)
Show SMILES CC(O)(C1CCC(CC1)C(O)=O)c1ccc(cn1)-c1cc(cc(Nc2cc(ccn2)C(F)F)n1)C1CC1 |(-3.1,1.33,;-2.33,,;-1.56,1.33,;-.79,,;-.02,1.33,;1.52,1.33,;2.34,,;1.52,-1.33,;-.02,-1.33,;3.88,-0,;4.65,-1.33,;4.65,1.33,;-2.33,-1.54,;-1,-2.31,;-1,-3.85,;-2.33,-4.62,;-3.67,-3.85,;-3.67,-2.31,;-2.33,-6.16,;-1,-6.93,;-1,-8.47,;-2.33,-9.24,;-3.67,-8.47,;-5,-9.24,;-6.34,-8.47,;-6.34,-6.93,;-7.67,-6.16,;-9,-6.93,;-9,-8.47,;-7.67,-9.24,;-7.67,-4.62,;-9,-3.85,;-6.67,-3.68,;-3.67,-6.93,;.33,-9.24,;.33,-10.78,;1.87,-9.24,)|
Show InChI InChI=1/C28H30F2N4O3/c1-28(37,21-7-4-17(5-8-21)27(35)36)23-9-6-19(15-32-23)22-12-20(16-2-3-16)14-25(33-22)34-24-13-18(26(29)30)10-11-31-24/h6,9-17,21,26,37H,2-5,7-8H2,1H3,(H,35,36)(H,31,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182063
PNG
(US9145391, 1-31)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1ccc(nc1)C(O)(C1CC1)C1CCC(CC1)C(O)=O |(.43,-10.27,;-.9,-9.5,;-2.23,-10.27,;-3.57,-9.5,;-4.9,-10.27,;-6.23,-9.5,;-6.23,-7.96,;-7.57,-7.19,;-8.9,-7.96,;-8.9,-9.5,;-7.57,-10.27,;-7.57,-5.65,;-8.9,-4.88,;-7.17,-4.16,;-6.08,-6.05,;-3.57,-7.96,;-2.23,-7.19,;-.9,-7.96,;-2.23,-5.65,;-.9,-4.88,;-.9,-3.34,;-2.23,-2.57,;-3.57,-3.34,;-3.57,-4.88,;-2.23,-1.03,;-1.46,.31,;-3.36,1.03,;-3.36,2.57,;-4.7,1.8,;-.69,-1.03,;.08,.31,;1.62,.31,;2.44,-1.03,;1.62,-2.36,;.08,-2.36,;3.98,-1.03,;4.75,-2.36,;4.75,.31,)|
Show InChI InChI=1/C28H29F3N4O3/c1-16-12-22(34-25(13-16)35-24-14-21(10-11-32-24)28(29,30)31)18-4-9-23(33-15-18)27(38,20-7-8-20)19-5-2-17(3-6-19)26(36)37/h4,9-15,17,19-20,38H,2-3,5-8H2,1H3,(H,36,37)(H,32,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182062
PNG
(US9145391, 1-30)
Show SMILES CCC(O)(C1CCC(CC1)C(O)=O)c1ccc(cn1)-c1cc(C)cc(Nc2cc(ccn2)C(F)(F)F)n1 |(-4.98,1.8,;-3.08,1.8,;-1.95,-.26,;-1.18,1.08,;-.41,-.26,;.36,1.08,;1.9,1.08,;2.73,-.26,;1.9,-1.59,;.36,-1.59,;4.27,-.26,;5.04,-1.59,;5.04,1.08,;-1.95,-1.8,;-.62,-2.57,;-.62,-4.11,;-1.95,-4.88,;-3.28,-4.11,;-3.28,-2.57,;-1.95,-6.42,;-.62,-7.19,;-.62,-8.73,;.72,-9.5,;-1.95,-9.5,;-3.28,-8.73,;-4.62,-9.5,;-5.95,-8.73,;-5.95,-7.19,;-7.28,-6.42,;-8.62,-7.19,;-8.62,-8.73,;-7.28,-9.5,;-7.28,-4.88,;-8.62,-4.11,;-6.89,-3.39,;-5.8,-5.28,;-3.28,-7.19,)|
Show InChI InChI=1/C27H29F3N4O3/c1-3-26(37,19-7-4-17(5-8-19)25(35)36)22-9-6-18(15-32-22)21-12-16(2)13-24(33-21)34-23-14-20(10-11-31-23)27(28,29)30/h6,9-15,17,19,37H,3-5,7-8H2,1-2H3,(H,35,36)(H,31,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182052
PNG
(US9145391, 1-20)
Show SMILES COC1CC(Cc2ccc(cn2)-c2cc(C)cc(Nc3cc(ccn3)C(F)(F)F)n2)CCC1C(O)=O
Show InChI InChI=1/C26H27F3N4O3/c1-15-9-21(32-24(10-15)33-23-13-18(7-8-30-23)26(27,28)29)17-4-5-19(31-14-17)11-16-3-6-20(25(34)35)22(12-16)36-2/h4-5,7-10,13-14,16,20,22H,3,6,11-12H2,1-2H3,(H,34,35)(H,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182038
PNG
(US9145391, 1)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1ccc(nc1)C(C)(O)C1CC[C@@H](CC1)C(O)=O |r,wD:30.36,(2.03,-5.98,;.7,-5.21,;-.64,-5.98,;-1.97,-5.21,;-3.3,-5.98,;-3.3,-7.52,;-4.64,-8.29,;-4.64,-9.83,;-3.3,-10.6,;-1.97,-9.83,;-1.97,-8.29,;-5.97,-10.6,;-7.3,-11.37,;-6.74,-9.26,;-5.2,-11.93,;-1.97,-3.67,;-.64,-2.9,;.7,-3.67,;-.64,-1.36,;-1.97,-.59,;-1.97,.95,;-.64,1.72,;.7,.95,;.7,-.59,;-.64,3.26,;.9,3.26,;-2.18,3.26,;-.64,4.8,;-1.97,5.57,;-1.97,7.11,;-.64,7.88,;.7,7.11,;.7,5.57,;-.64,9.42,;.7,10.19,;-1.97,10.19,)|
Show InChI InChI=1/C26H27F3N4O3/c1-15-11-20(32-23(12-15)33-22-13-19(9-10-30-22)26(27,28)29)17-5-8-21(31-14-17)25(2,36)18-6-3-16(4-7-18)24(34)35/h5,8-14,16,18,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)/t16-,18?,25?
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182147
PNG
(US9145391, 4-44)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1ccc(NC2CCN(CC2)C(=O)c2ccc3cccnc3n2)nc1
Show InChI InChI=1S/C31H27F3N8O/c1-19-15-25(39-28(16-19)41-27-17-22(8-12-35-27)31(32,33)34)21-5-7-26(37-18-21)38-23-9-13-42(14-10-23)30(43)24-6-4-20-3-2-11-36-29(20)40-24/h2-8,11-12,15-18,23H,9-10,13-14H2,1H3,(H,37,38)(H,35,39,41)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182100
PNG
(US9145391, 3-4 | US9145391, 3-5)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1ccc(NC2CCC(C(O)=O)C(C)(C)C2)nc1
Show InChI InChI=1/C26H28F3N5O2/c1-15-10-20(33-23(11-15)34-22-12-17(8-9-30-22)26(27,28)29)16-4-7-21(31-14-16)32-18-5-6-19(24(35)36)25(2,3)13-18/h4,7-12,14,18-19H,5-6,13H2,1-3H3,(H,31,32)(H,35,36)(H,30,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182244
PNG
(US9145391, 16)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)F)nc(c1)-c1ccc(nc1)C(C)(O)[C@H]1CC[C@@H](CC1)C([O-])=O |r,wU:29.35,wD:26.28,(4.71,-1.94,;3.38,-1.17,;3.38,.37,;2.04,1.14,;2.04,2.68,;3.38,3.45,;3.38,4.99,;4.71,5.76,;6.05,4.99,;6.05,3.45,;4.71,2.68,;4.71,7.3,;3.38,8.07,;6.05,8.07,;.71,.37,;.71,-1.17,;2.04,-1.94,;-.62,-1.94,;-1.96,-1.17,;-3.29,-1.94,;-3.29,-3.48,;-1.96,-4.25,;-.62,-3.48,;-4.62,-4.25,;-5.39,-2.91,;-3.85,-5.58,;-5.96,-5.02,;-7.29,-4.25,;-8.63,-5.02,;-8.63,-6.56,;-7.29,-7.33,;-5.96,-6.56,;-9.96,-7.33,;-9.96,-8.87,;-11.29,-6.56,)|
Show InChI InChI=1/C26H28F2N4O3/c1-15-11-20(31-23(12-15)32-22-13-17(24(27)28)9-10-29-22)18-5-8-21(30-14-18)26(2,35)19-6-3-16(4-7-19)25(33)34/h5,8-14,16,19,24,35H,3-4,6-7H2,1-2H3,(H,33,34)(H,29,31,32)/p-1/t16-,19-,26?
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182242
PNG
(US9145391, 14)
Show SMILES CC([C@H]1CC[C@@H](CC1)C(O)=O)c1ccc(cn1)-c1cc(C)cc(Nc2cc(ccn2)C(F)(F)F)n1 |r,wU:5.8,wD:2.1,(-1.33,3.08,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;2.67,5.39,;1.33,4.62,;5.33,5.39,;6.67,4.62,;5.33,6.93,;,.77,;1.33,,;1.33,-1.54,;,-2.31,;-1.33,-1.54,;-1.33,,;,-3.85,;1.33,-4.62,;1.33,-6.16,;2.67,-6.93,;,-6.93,;-1.33,-6.16,;-2.67,-6.93,;-4,-6.16,;-4,-4.62,;-5.33,-3.85,;-6.67,-4.62,;-6.67,-6.16,;-5.33,-6.93,;-5.33,-2.31,;-4,-1.54,;-6.67,-1.54,;-5.33,-.77,;-1.33,-4.62,)|
Show InChI InChI=1/C26H27F3N4O2/c1-15-11-22(32-24(12-15)33-23-13-20(9-10-30-23)26(27,28)29)19-7-8-21(31-14-19)16(2)17-3-5-18(6-4-17)25(34)35/h7-14,16-18H,3-6H2,1-2H3,(H,34,35)(H,30,32,33)/t16?,17-,18-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182240
PNG
(US9145391, 12)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)F)nc(c1)-c1ccc(nc1)C(C)(O)[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:29.35,wD:26.28,(2.67,-6.93,;1.33,-6.16,;,-6.93,;-1.33,-6.16,;-2.67,-6.93,;-4,-6.16,;-4,-4.62,;-5.33,-3.79,;-6.67,-4.62,;-6.67,-6.16,;-5.33,-6.93,;-5.33,-2.25,;-6.67,-1.48,;-4,-1.48,;-1.33,-4.62,;,-3.85,;1.33,-4.62,;,-2.31,;-1.33,-1.54,;-1.33,,;,.77,;1.33,,;1.33,-1.54,;,2.31,;-1.33,1.54,;-1.33,3.08,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;2.67,5.39,;1.33,4.62,;5.33,5.39,;6.67,4.62,;5.33,6.93,)|
Show InChI InChI=1/C26H28F2N4O3/c1-15-11-20(31-23(12-15)32-22-13-17(24(27)28)9-10-29-22)18-5-8-21(30-14-18)26(2,35)19-6-3-16(4-7-19)25(33)34/h5,8-14,16,19,24,35H,3-4,6-7H2,1-2H3,(H,33,34)(H,29,31,32)/t16-,19-,26?
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182298
PNG
(US9145391, 12-2)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)F)nc(c1)-c1ccc(C[C@H](O)C2CCC(CC2)C(O)=O)nc1 |wD:22.24,(11.91,-5,;10.58,-4.23,;9.25,-5,;7.91,-4.23,;6.58,-5,;6.58,-6.54,;7.91,-7.31,;7.91,-8.85,;6.58,-9.62,;5.25,-8.85,;5.25,-7.31,;9.25,-9.62,;10.58,-8.85,;9.25,-11.16,;7.91,-2.69,;9.25,-1.92,;10.58,-2.69,;9.25,-.38,;7.91,.39,;7.91,1.93,;9.25,2.7,;9.25,4.24,;7.91,5.01,;6.58,4.24,;7.91,6.55,;9.25,7.32,;9.25,8.86,;7.91,9.63,;6.58,8.86,;6.58,7.32,;7.91,11.17,;6.58,11.94,;9.25,11.94,;10.58,1.93,;10.58,.39,)|
Show InChI InChI=1S/C26H28F2N4O3/c1-15-10-21(31-24(11-15)32-23-12-18(25(27)28)8-9-29-23)19-6-7-20(30-14-19)13-22(33)16-2-4-17(5-3-16)26(34)35/h6-12,14,16-17,22,25,33H,2-5,13H2,1H3,(H,34,35)(H,29,31,32)/t16?,17?,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182241
PNG
(US9145391, 13)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)F)nc(c1)-c1ccc(nc1)C(C)(F)[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:29.35,wD:26.28,(2.67,-6.93,;1.33,-6.16,;,-6.93,;-1.33,-6.16,;-2.67,-6.93,;-4,-6.16,;-4,-4.62,;-5.33,-3.79,;-6.67,-4.62,;-6.67,-6.16,;-5.33,-6.93,;-5.33,-2.25,;-6.67,-1.48,;-4,-1.48,;-1.33,-4.62,;,-3.85,;1.33,-4.62,;,-2.31,;-1.33,-1.54,;-1.33,,;,.77,;1.33,,;1.33,-1.54,;,2.31,;-1.33,1.54,;-1.33,3.08,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;2.67,5.39,;1.33,4.62,;5.33,5.39,;6.67,4.62,;5.33,6.93,)|
Show InChI InChI=1/C26H27F3N4O2/c1-15-11-20(32-23(12-15)33-22-13-17(24(27)28)9-10-30-22)18-5-8-21(31-14-18)26(2,29)19-6-3-16(4-7-19)25(34)35/h5,8-14,16,19,24H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)/t16-,19-,26?
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<0.5n/an/an/an/a7.525



Merck Sharp & Dohme Corp.; Merck Canada Inc.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Bi...


US Patent US9145391 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ8Z5V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200833
PNG
(CHEMBL373626 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H26ClF3N2O2/c1-17(22(19-7-5-4-6-8-19)15-18-9-12-21(27)13-10-18)32-24(33)25(2,3)34-23-14-11-20(16-31-23)26(28,29)30/h4-14,16-17,22H,15H2,1-3H3,(H,32,33)/t17-,22+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
BindingDB Entry DOI: 10.7270/Q2NK3F71
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323607
PNG
(CHEMBL1209596 | rac-N-((2S,3S)-3-(3-bromophenyl)-4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C26H25BrClF3N2O2/c1-16(22(18-5-4-6-20(27)14-18)13-17-7-10-21(28)11-8-17)33-24(34)25(2,3)35-23-12-9-19(15-32-23)26(29,30)31/h4-12,14-16,22H,13H2,1-3H3,(H,33,34)/t16-,22+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.590n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
BindingDB Entry DOI: 10.7270/Q2NK3F71
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217216
PNG
(CHEMBL226591 | CHEMBL226642 | N-{(1S,2S)-2-(3-cyan...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50347697
PNG
(CHEMBL1802603)
Show SMILES Cn1cc(cn1)-c1cnc2ccc3ccc(N)cc3c(=O)c2c1
Show InChI InChI=1S/C18H14N4O/c1-22-10-13(9-21-22)12-6-16-17(20-8-12)5-3-11-2-4-14(19)7-15(11)18(16)23/h2-10H,19H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence reson...


J Med Chem 54: 4092-108 (2011)


Article DOI: 10.1021/jm200112k
BindingDB Entry DOI: 10.7270/Q2X34ZFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217216
PNG
(CHEMBL226591 | CHEMBL226642 | N-{(1S,2S)-2-(3-cyan...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4757-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.127
BindingDB Entry DOI: 10.7270/Q2NK3F71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217217
PNG
(CHEMBL376794 | N-{(1S,2S)-2-(3-cyanophenyl)-3-[4-(...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cc(ccn1)C(F)(F)F)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-17-23(11-13-35-26)29(31,32)33)25(22-6-4-5-21(15-22)18-34)16-20-7-9-24(10-8-20)38-14-12-30/h4-11,13,15,17,19,25H,12,14,16H2,1-3H3,(H,36,37)/t19-,25+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.770n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217213
PNG
(CHEMBL226589 | N-{(1S,2S)-2-(3-cyanophenyl)-3-[4-(...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C28H29ClFN3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(29)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217223
PNG
(CHEMBL226684 | N-[(1S,2S)-2-(3-cyano-5-fluoropheny...)
Show SMILES COc1ccc(C[C@H]([C@H](C)NC(=O)C(C)(C)Oc2ccc(cn2)C(F)(F)F)c2cc(F)cc(c2)C#N)cc1
Show InChI InChI=1S/C28H27F4N3O3/c1-17(35-26(36)27(2,3)38-25-10-7-21(16-34-25)28(30,31)32)24(13-18-5-8-23(37-4)9-6-18)20-11-19(15-33)12-22(29)14-20/h5-12,14,16-17,24H,13H2,1-4H3,(H,35,36)/t17-,24+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 798 total )  |  Next  |  Last  >>
Jump to: