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BDBM121202 US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide::US8722896, (+/-)-2-Methyl-3-(indol-4- ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide::US8722896, (-)-(2R)-2-Methyl-3-(indol-4- ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide

SMILES: CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12

InChI Key: InChIKey=WVARBMDYVFPBSM-UHFFFAOYSA-N

Data: 14 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 14 hits for monomerid = 121202   
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
Prokineticin receptor 2 (PRK2)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
UniProtKB/TrEMBL

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US Patent
1.43 -12.5n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 2 (PRK2)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
1.5 -12.5n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 2 (PRK2)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
1.60 -12.5n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
2.38 -12.2n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 2 (PRK2)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
2.62 -12.2n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
4.08 -11.9n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
4.24 -11.9n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
7.18 -11.5n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
10.7 -11.3n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
11.4 -11.3n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
14.9 -11.1n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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18.1 -11.0n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 2 (PRK2)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
87.8 -10.0n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair
Prokineticin receptor 1 (PRK1)


(Cricetulus griseus (Chinese hamster))
BDBM121202
PNG
(US8722896, (+)-(2S)-2-Methyl-3-(indol-4- ylmethyla...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H34ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-25(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-21-6-4-7-24-22(21)8-9-30-24/h4,6-9,12-13,18-19,29-30H,5,10-11,14-17H2,1-3H3
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US Patent
240 -9.39n/an/an/an/an/an/a37



The Regents of the University of California

US Patent


Assay Description
An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65...


US Patent US8722896 (2014)


BindingDB Entry DOI: 10.7270/Q29G5KGF
More data for this
Ligand-Target Pair