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BDBM50049806 CHEMBL127969::Thiophene-2-carboxylic acid [2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-amide

SMILES: CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12

InChI Key: InChIKey=PYCHFYLMMMZMSJ-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50049806   
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


(Cavia porcellus (domestic guinea pig))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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0.5n/an/an/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]-U-65,693 as radioligand


J Med Chem 39: 860-72 (1996)


Article DOI: 10.1021/jm950423p
BindingDB Entry DOI: 10.7270/Q2222SVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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0.5n/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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0.580n/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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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6.40n/an/an/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain


J Med Chem 39: 860-72 (1996)


Article DOI: 10.1021/jm950423p
BindingDB Entry DOI: 10.7270/Q2222SVD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Opioid receptor mu 1 from 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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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9.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity determined against Opioid receptor mu 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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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94n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity determined against Opioid receptor delta 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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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105n/an/an/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H]-DADLE as radioligand in guinea pig brain


J Med Chem 39: 860-72 (1996)


Article DOI: 10.1021/jm950423p
BindingDB Entry DOI: 10.7270/Q2222SVD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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105n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Opioid receptor delta 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
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50049806
PNG
(CHEMBL127969 | Thiophene-2-carboxylic acid [2-(1-m...)
Show SMILES CN1C(CCNC(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc12 |t:15|
Show InChI InChI=1S/C23H23N3OS/c1-26-18(13-14-24-23(27)21-12-7-15-28-21)16-25-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)26/h2-12,15,18H,13-14,16H2,1H3,(H,24,27)
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1.30E+4n/an/an/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-CCK-8 as radioligand in guinea pig cerebral cortex.


J Med Chem 39: 860-72 (1996)


Article DOI: 10.1021/jm950423p
BindingDB Entry DOI: 10.7270/Q2222SVD
More data for this
Ligand-Target Pair