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BDBM50329162 (3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide::CHEMBL1269638

SMILES: CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N(CCO)CCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=HVUWPNYSILBPFH-PKTZIBPZSA-N

Data: 2 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 2 hits for monomerid = 50329162   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50329162
PNG
((3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N(CCO)CCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50329162
PNG
((3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N(CCO)CCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
192n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair