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BDBM50131966 CHEMBL126596::Thiophene-2-carboxylic acid [2-(6-methoxy-1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-amide

SMILES: COc1cccc2N(C)C(CCNC(=O)c3cccs3)CN=C(c3ccccc3)c12

InChI Key: InChIKey=VJLJZUZTFVRPGO-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50131966   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50131966
PNG
(CHEMBL126596 | Thiophene-2-carboxylic acid [2-(6-m...)
Show SMILES COc1cccc2N(C)C(CCNC(=O)c3cccs3)CN=C(c3ccccc3)c12 |t:22|
Show InChI InChI=1S/C24H25N3O2S/c1-27-18(13-14-25-24(28)21-12-7-15-30-21)16-26-23(17-8-4-3-5-9-17)22-19(27)10-6-11-20(22)29-2/h3-12,15,18H,13-14,16H2,1-2H3,(H,25,28)
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PC cid
PC sid
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Similars

Article
PubMed
3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 from human cloned receptor


J Med Chem 46: 3853-64 (2003)


Article DOI: 10.1021/jm0307640
BindingDB Entry DOI: 10.7270/Q27M08QQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50131966
PNG
(CHEMBL126596 | Thiophene-2-carboxylic acid [2-(6-m...)
Show SMILES COc1cccc2N(C)C(CCNC(=O)c3cccs3)CN=C(c3ccccc3)c12 |t:22|
Show InChI InChI=1S/C24H25N3O2S/c1-27-18(13-14-25-24(28)21-12-7-15-30-21)16-26-23(17-8-4-3-5-9-17)22-19(27)10-6-11-20(22)29-2/h3-12,15,18H,13-14,16H2,1-2H3,(H,25,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
116n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig


J Med Chem 46: 3853-64 (2003)


Article DOI: 10.1021/jm0307640
BindingDB Entry DOI: 10.7270/Q27M08QQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50131966
PNG
(CHEMBL126596 | Thiophene-2-carboxylic acid [2-(6-m...)
Show SMILES COc1cccc2N(C)C(CCNC(=O)c3cccs3)CN=C(c3ccccc3)c12 |t:22|
Show InChI InChI=1S/C24H25N3O2S/c1-27-18(13-14-25-24(28)21-12-7-15-30-21)16-26-23(17-8-4-3-5-9-17)22-19(27)10-6-11-20(22)29-2/h3-12,15,18H,13-14,16H2,1-2H3,(H,25,28)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
116n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig


J Med Chem 46: 3853-64 (2003)


Article DOI: 10.1021/jm0307640
BindingDB Entry DOI: 10.7270/Q27M08QQ
More data for this
Ligand-Target Pair