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BDBM50077140 CHEMBL3416757

SMILES: Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1

InChI Key: InChIKey=RLNNQZWVQCKXKC-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50077140   
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
Oxytocin receptor


(HEK293)
BDBM50077140
PNG
(CHEMBL3416757)
Show SMILES Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1
Show InChI InChI=1S/C24H24N6O/c1-16-12-18(8-9-19(16)14-29-11-10-17(2)27-29)24(31)30-15-20-13-25-28(3)23(20)26-21-6-4-5-7-22(21)30/h4-13,26H,14-15H2,1-3H3
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Article
PubMed
6.20n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Competitive binding to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells incubated for 1 hr at RT followed by 4 hrs at 4 degC ...


J Med Chem 58: 2547-52 (2015)


Article DOI: 10.1021/jm501395b
BindingDB Entry DOI: 10.7270/Q2TB18KT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077140
PNG
(CHEMBL3416757)
Show SMILES Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1
Show InChI InChI=1S/C24H24N6O/c1-16-12-18(8-9-19(16)14-29-11-10-17(2)27-29)24(31)30-15-20-13-25-28(3)23(20)26-21-6-4-5-7-22(21)30/h4-13,26H,14-15H2,1-3H3
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UniChem

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Article
PubMed
6.60n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Competitive binding to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells incubated for 1 hr at RT followed by 4 hrs at 4 degC ...


J Med Chem 58: 2547-52 (2015)


Article DOI: 10.1021/jm501395b
BindingDB Entry DOI: 10.7270/Q2TB18KT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077140
PNG
(CHEMBL3416757)
Show SMILES Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1
Show InChI InChI=1S/C24H24N6O/c1-16-12-18(8-9-19(16)14-29-11-10-17(2)27-29)24(31)30-15-20-13-25-28(3)23(20)26-21-6-4-5-7-22(21)30/h4-13,26H,14-15H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem

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Article
PubMed
18n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to V1aR (unknown origin)


J Med Chem 58: 2547-52 (2015)


Article DOI: 10.1021/jm501395b
BindingDB Entry DOI: 10.7270/Q2TB18KT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077140
PNG
(CHEMBL3416757)
Show SMILES Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1
Show InChI InChI=1S/C24H24N6O/c1-16-12-18(8-9-19(16)14-29-11-10-17(2)27-29)24(31)30-15-20-13-25-28(3)23(20)26-21-6-4-5-7-22(21)30/h4-13,26H,14-15H2,1-3H3
Reactome pathway
KEGG

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UniChem

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Article
PubMed
28n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to OTR (unknown origin)


J Med Chem 58: 2547-52 (2015)


Article DOI: 10.1021/jm501395b
BindingDB Entry DOI: 10.7270/Q2TB18KT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50077140
PNG
(CHEMBL3416757)
Show SMILES Cc1ccn(Cc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)n1
Show InChI InChI=1S/C24H24N6O/c1-16-12-18(8-9-19(16)14-29-11-10-17(2)27-29)24(31)30-15-20-13-25-28(3)23(20)26-21-6-4-5-7-22(21)30/h4-13,26H,14-15H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
913n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to V2R (unknown origin)


J Med Chem 58: 2547-52 (2015)


Article DOI: 10.1021/jm501395b
BindingDB Entry DOI: 10.7270/Q2TB18KT
More data for this
Ligand-Target Pair