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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50498577'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50498577
PNG
(CHEMBL3609619)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C32H30F6N4O5/c1-17(41-29(45)25(39)12-18-6-8-23(43)9-7-18)28(44)42-27(13-20-15-40-26-5-3-2-4-24(20)26)30(46)47-16-19-10-21(31(33,34)35)14-22(11-19)32(36,37)38/h2-11,14-15,17,25,27,40,43H,12-13,16,39H2,1H3,(H,41,45)(H,42,44)/t17-,25+,27+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.00400n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.030
BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))
BDBM50498577
PNG
(CHEMBL3609619)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C32H30F6N4O5/c1-17(41-29(45)25(39)12-18-6-8-23(43)9-7-18)28(44)42-27(13-20-15-40-26-5-3-2-4-24(20)26)30(46)47-16-19-10-21(31(33,34)35)14-22(11-19)32(36,37)38/h2-11,14-15,17,25,27,40,43H,12-13,16,39H2,1H3,(H,41,45)(H,42,44)/t17-,25+,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.030
BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair