Found 1568 hits with Last Name = 'guba' and Initial = 'w' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603932
((+)-trans-Ethyl 2-ethyl-2-{[6-({-2-[(fluoromethoxy...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCF)n1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603936
((+)-trans-2-Fluoroethyl 2-ethyl-2-{[6-{[-2-(hydrox...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCF |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603935
((−)-trans-Fluoromethyl 2-ethyl-2-{[6-{[-2-(h...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2CO)n1)C(=O)OCF | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603926
(Ethyl 2-ethyl-2-{[6-{[(1S,2S)-2-(fluoromethyl)cycl...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CF)n1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50048466
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603938
(3-Fluoropropyl 2-ethyl-2-{[6-{[(1S,2S)-2-(hydroxym...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603927
(Ethyl 2-ethyl-2-{[6-{[(1R,2S)-2-(fluoromethyl)cycl...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@@H]2CF)n1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM21190
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603938
(3-Fluoropropyl 2-ethyl-2-{[6-{[(1S,2S)-2-(hydroxym...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419188
(5-[Difluoro(phenyl)methyl]-7-(1,2,5-triazaspiro[2....)Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC2(C1)N=N2 |c:39| Show InChI InChI=1S/C23H17F5N8/c24-22(25,15-7-2-1-3-8-15)20-29-18(35-11-10-21(13-35)32-33-21)17-19(30-20)36(34-31-17)12-14-6-4-5-9-16(14)23(26,27)28/h1-9H,10-13H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
The affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElm... |
US Patent US10457684 (2019)
BindingDB Entry DOI: 10.7270/Q2HM5BT8 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86998
((2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]...)Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(F)cc1F Show InChI InChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419309
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3S(F)(=O)=O)C#C)c2n1 Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-18-16(27-28-30)17(25-19(26-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme... |
US Patent US10457685 (2019)
BindingDB Entry DOI: 10.7270/Q2CV4M4D |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603952
(3-Fluoropropyl 2-ethyl-2-{[5-(3-fluoroazetidin-1-y...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603947
(4-Fluorobutyl 2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxyme...)Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCCF |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603924
(Ethyl 2-ethyl-2-{[6-({(1S,2S)-2-[(fluoromethoxy)me...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCF)n1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147656
(CHEMBL113967 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)Show SMILES CC1CCCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C17H18BrN5O2/c1-10-4-2-3-7-22(10)17(24)11-8-14(19)23-15(9-11)20-16(21-23)12-5-6-13(18)25-12/h5-6,8-10H,2-4,7,19H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147665
(CHEMBL112773 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)Show SMILES COC[C@H]1CCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-14(19)23-15(8-10)20-16(21-23)12-4-5-13(18)26-12/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM87007
((2-(2,4-dichlorophenyl)-6-fluoro-2-(4-methoxypheny...)Show SMILES COc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H22Cl2FNO4/c1-32-18-8-5-16(6-9-18)26(20-10-7-17(27)13-21(20)28)33-23-14-19(22(29)15-24(23)34-26)25(31)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603930
(Ethyl 2-{[6-(cyclopropylmethoxy)-4-fluoro-5-(3-met...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1cc(F)c(N2CC(C2)OC)c(OCC2CC2)n1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147647
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)Show InChI InChI=1S/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147651
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)Show SMILES CN(C)C(=O)CN(C)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C16H17BrN6O3/c1-21(2)14(24)8-22(3)16(25)9-6-12(18)23-13(7-9)19-15(20-23)10-4-5-11(17)26-10/h4-7H,8,18H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147655
(CHEMBL323945 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)Show SMILES CC1CCCN(C1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C17H18BrN5O2/c1-10-3-2-6-22(9-10)17(24)11-7-14(19)23-15(8-11)20-16(21-23)12-4-5-13(18)25-12/h4-5,7-8,10H,2-3,6,9,19H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM86984
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86989
(1-(2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,...)Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)S(=O)(=O)N1CCC(F)(F)CC1)c1ccc(F)cc1F Show InChI InChI=1S/C24H16F7NO4S/c25-13-1-3-15(17(27)9-13)24(16-4-2-14(26)10-18(16)28)35-20-11-19(29)22(12-21(20)36-24)37(33,34)32-7-5-23(30,31)6-8-32/h1-4,9-12H,5-8H2 | PDB
NCI pathway
Reactome pathway
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| PC cid
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 5
(Homo sapiens (Human)) | BDBM50311334
(2-(1-(4-chloro-3,5-diethoxybenzyl)piperidin-4-ylam...)Show SMILES CCOc1cc(CN2CCC(CC2)Nc2nc3cc(ccc3o2)C(O)=O)cc(OCC)c1Cl Show InChI InChI=1S/C24H28ClN3O5/c1-3-31-20-11-15(12-21(22(20)25)32-4-2)14-28-9-7-17(8-10-28)26-24-27-18-13-16(23(29)30)5-6-19(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,26,27)(H,29,30) | Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay |
Bioorg Med Chem Lett 19: 6106-13 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.024
BindingDB Entry DOI: 10.7270/Q2PC32H9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419190
(5-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,5-t...)Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3Cl)c2n1 |c:13| Show InChI InChI=1S/C19H21ClN8/c1-18(2,3)17-21-15(27-9-8-19(11-27)24-25-19)14-16(22-17)28(26-23-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3 | PDB
Reactome pathway
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| PC cid
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UniChem
| US Patent
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
The affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElm... |
US Patent US10457684 (2019)
BindingDB Entry DOI: 10.7270/Q2HM5BT8 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86984
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
NCI pathway
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603925
(Ethyl 2-ethyl-2-{[6-({(1S,2S)-2-[(2-fluoroethoxy)m...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCCF)n1 |r| | PDB
Reactome pathway
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| PC cid
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UniChem
| | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147669
(CHEMBL110074 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)Show SMILES CC1CCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C16H16BrN5O2/c1-9-3-2-6-21(9)16(23)10-7-13(18)22-14(8-10)19-15(20-22)11-4-5-12(17)24-11/h4-5,7-9H,2-3,6,18H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
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| CHEMBL
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UniChem
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147672
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)Show SMILES CCN(CCc1ccccn1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C20H19BrN6O2/c1-2-26(10-8-14-5-3-4-9-23-14)20(28)13-11-17(22)27-18(12-13)24-19(25-27)15-6-7-16(21)29-15/h3-7,9,11-12H,2,8,10,22H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86995
((2-(2,4-dichlorophenyl)-6-fluoro-2-(2-fluorophenyl...)Show SMILES Fc1ccccc1C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-14-5-6-16(18(26)11-14)24(17-3-1-2-4-19(17)27)32-21-12-15(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
NCI pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM87003
((2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C25H19Cl2F2NO3/c26-16-6-9-19(20(27)12-16)25(15-4-7-17(28)8-5-15)32-22-13-18(21(29)14-23(22)33-25)24(31)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2 | PDB
NCI pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86984
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
NCI pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419260
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-({2...)Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C3(N=N3)C(F)(F)F)c2n1 |c:28| Show InChI InChI=1S/C21H21F5N8/c1-18(2,3)17-27-15(33-9-8-19(22,23)11-33)14-16(28-17)34(32-29-14)10-12-6-4-5-7-13(12)20(30-31-20)21(24,25)26/h4-7H,8-11H2,1-3H3 | PDB
Reactome pathway
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| PC cid
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UniChem
| US Patent
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
The affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElm... |
US Patent US10457684 (2019)
BindingDB Entry DOI: 10.7270/Q2HM5BT8 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603928
(Ethyl 2-ethyl-2-{[6-({(1R,2S)-2-[(fluoromethoxy)me...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@@H]2COCF)n1 |r| | PDB
Reactome pathway
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| PC cid
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UniChem
| | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147644
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)Show SMILES CN(CCc1ccccc1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C20H18BrN5O2/c1-25(10-9-13-5-3-2-4-6-13)20(27)14-11-17(22)26-18(12-14)23-19(24-26)15-7-8-16(21)28-15/h2-8,11-12H,9-10,22H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419306
(3-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCC(O)CO)c2n1 Show InChI InChI=1S/C24H32F2N6O2S2/c1-23(2,3)22-27-20(31-10-9-24(25,26)15-31)19-21(28-22)32(30-29-19)12-17-7-5-4-6-16(17)8-11-35-36-14-18(34)13-33/h4-7,18,33-34H,8-15H2,1-3H3 | PDB
Reactome pathway
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| KEGG
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PC sid
UniChem
| US Patent
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme... |
US Patent US10457685 (2019)
BindingDB Entry DOI: 10.7270/Q2CV4M4D |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50085406
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)/t17-,23-/m1/s1 | PDB
MMDB
Reactome pathway
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| CHEMBL
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UniChem
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PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Hamburg
Curated by ChEMBL
| Assay Description
Inhibition of factor 10a (unknown origin) |
J Med Chem 56: 2016-28 (2013)
Article DOI: 10.1021/jm3016816
BindingDB Entry DOI: 10.7270/Q25140J6 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419261
(5-tert-Butyl-3-[(2-ethynylphenyl)methyl]-7-(1,2,5-...)Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3C#C)c2n1 |c:13| Show InChI InChI=1S/C21H22N8/c1-5-14-8-6-7-9-15(14)12-29-18-16(24-27-29)17(22-19(23-18)20(2,3)4)28-11-10-21(13-28)25-26-21/h1,6-9H,10-13H2,2-4H3 | PDB
Reactome pathway
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| PC cid
PC sid
UniChem
| US Patent
| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
The affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElm... |
US Patent US10457684 (2019)
BindingDB Entry DOI: 10.7270/Q2HM5BT8 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147670
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)Show InChI InChI=1S/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM21278
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | PDB
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| DrugBank
Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419300
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCO)c2n1 Show InChI InChI=1S/C23H30F2N6OS2/c1-22(2,3)21-26-19(30-10-9-23(24,25)15-30)18-20(27-21)31(29-28-18)14-17-7-5-4-6-16(17)8-12-33-34-13-11-32/h4-7,32H,8-15H2,1-3H3 | PDB
Reactome pathway
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| KEGG
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PC sid
UniChem
| US Patent
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme... |
US Patent US10457685 (2019)
BindingDB Entry DOI: 10.7270/Q2CV4M4D |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM419278
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1 Show InChI InChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3 | PDB
Reactome pathway
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UniChem
| US Patent
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme... |
US Patent US10457685 (2019)
BindingDB Entry DOI: 10.7270/Q2CV4M4D |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147638
(CHEMBL324077 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)Show SMILES Nc1cc(cc2nc(nn12)-c1ccc(Br)o1)C(=O)N1CCCCC1 Show InChI InChI=1S/C16H16BrN5O2/c17-12-5-4-11(24-12)15-19-14-9-10(8-13(18)22(14)20-15)16(23)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,18H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86997
((6-fluoro-2,2-bis(4-fluorophenyl)benzo[d][1,3]diox...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(F)cc1 Show InChI InChI=1S/C25H20F3NO3/c26-18-8-4-16(5-9-18)25(17-6-10-19(27)11-7-17)31-22-14-20(21(28)15-23(22)32-25)24(30)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86992
((2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]...)Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(F)cc1F Show InChI InChI=1S/C24H16F5NO4/c25-13-1-3-16(19(28)9-13)24(17-4-2-14(26)10-20(17)29)33-21-11-15(18(27)12-22(21)34-24)23(31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50147648
(1-[5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[...)Show SMILES CCN(CC)C(=O)C1CCCN(C1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1 Show InChI InChI=1S/C21H25BrN6O3/c1-3-26(4-2)20(29)13-6-5-9-27(12-13)21(30)14-10-17(23)28-18(11-14)24-19(25-28)15-7-8-16(22)31-15/h7-8,10-11,13H,3-6,9,12,23H2,1-2H3 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a) |
Bioorg Med Chem Lett 14: 3307-12 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 5
(Homo sapiens (Human)) | BDBM50311333
(2-(1-(3,5-diethoxy-4-fluorobenzyl)piperidin-4-ylam...)Show SMILES CCOc1cc(CN2CCC(CC2)Nc2nc3cc(ccc3o2)C(N)=O)cc(OCC)c1F Show InChI InChI=1S/C24H29FN4O4/c1-3-31-20-11-15(12-21(22(20)25)32-4-2)14-29-9-7-17(8-10-29)27-24-28-18-13-16(23(26)30)5-6-19(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H2,26,30)(H,27,28) | Reactome pathway
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay |
Bioorg Med Chem Lett 19: 6106-13 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.024
BindingDB Entry DOI: 10.7270/Q2PC32H9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM29094
((+/-)-SLV319 | (S)-3-(4-chlorophenyl)-N-(4-chlorop...)Show SMILES CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18| Show InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM603933
((−)-trans-Ethyl 2-ethyl-2-{[6-({-2-[(fluorom...)Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2COCF)n1 |r| | PDB
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| | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K93CHD |
More data for this
Ligand-Target Pair | |
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