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BDBM50119813 1N-{4-[6-chloro-16-methyl-(12S)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-trien-10-ylcarbonyl]phenyl}-2-trifluoromethylbenzamide::CHEMBL320416

SMILES: FC(F)(F)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2C3CCC(C3)N2Cc2cc(Cl)ccc12

InChI Key: InChIKey=PKCVDMJTPNQZEX-WHJRKYDLSA-N

Data: 2 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50119813   
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
Vasopressin receptor


(Homo sapiens (Human))
BDBM50119813
PNG
(1N-{4-[6-chloro-16-methyl-(12S)-2,10-diazatetracyc...)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2C3CCC(C3)N2Cc2cc(Cl)ccc12 |TLB:22:23:28:26.25,THB:30:29:28:26.25|
Show InChI InChI=1S/C29H25ClF3N3O2/c30-20-8-12-25-19(13-20)15-35-22-11-7-18(14-22)26(35)16-36(25)28(38)17-5-9-21(10-6-17)34-27(37)23-3-1-2-4-24(23)29(31,32)33/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,34,37)/t18?,22?,26-/m1/s1
UniProtKB/SwissProt

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9n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V1a receptor


Bioorg Med Chem Lett 12: 3081-4 (2002)


BindingDB Entry DOI: 10.7270/Q22N51NM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50119813
PNG
(1N-{4-[6-chloro-16-methyl-(12S)-2,10-diazatetracyc...)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2C3CCC(C3)N2Cc2cc(Cl)ccc12 |TLB:22:23:28:26.25,THB:30:29:28:26.25|
Show InChI InChI=1S/C29H25ClF3N3O2/c30-20-8-12-25-19(13-20)15-35-22-11-7-18(14-22)26(35)16-36(25)28(38)17-5-9-21(10-6-17)34-27(37)23-3-1-2-4-24(23)29(31,32)33/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,34,37)/t18?,22?,26-/m1/s1
PDB

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40n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK-293 cells


Bioorg Med Chem Lett 12: 3081-4 (2002)


BindingDB Entry DOI: 10.7270/Q22N51NM
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50119813
PNG
(1N-{4-[6-chloro-16-methyl-(12S)-2,10-diazatetracyc...)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2C3CCC(C3)N2Cc2cc(Cl)ccc12 |TLB:22:23:28:26.25,THB:30:29:28:26.25|
Show InChI InChI=1S/C29H25ClF3N3O2/c30-20-8-12-25-19(13-20)15-35-22-11-7-18(14-22)26(35)16-36(25)28(38)17-5-9-21(10-6-17)34-27(37)23-3-1-2-4-24(23)29(31,32)33/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,34,37)/t18?,22?,26-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V2 receptor


Bioorg Med Chem Lett 12: 3081-4 (2002)


BindingDB Entry DOI: 10.7270/Q22N51NM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50119813
PNG
(1N-{4-[6-chloro-16-methyl-(12S)-2,10-diazatetracyc...)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2C3CCC(C3)N2Cc2cc(Cl)ccc12 |TLB:22:23:28:26.25,THB:30:29:28:26.25|
Show InChI InChI=1S/C29H25ClF3N3O2/c30-20-8-12-25-19(13-20)15-35-22-11-7-18(14-22)26(35)16-36(25)28(38)17-5-9-21(10-6-17)34-27(37)23-3-1-2-4-24(23)29(31,32)33/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,34,37)/t18?,22?,26-/m1/s1
PDB

UniProtKB/SwissProt

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n/an/a 4n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V1a receptor


Bioorg Med Chem Lett 12: 3081-4 (2002)


BindingDB Entry DOI: 10.7270/Q22N51NM
More data for this
Ligand-Target Pair