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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 = 'BDBM50116743'   
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))
BDBM50116743
PNG
(3,5-Dichloro-N-{(R)-3-(3,4-dichloro-phenyl)-5-(4-{...)
Show SMILES CCN(C\C(=N/OC)[C@H](CCN1CCC(CC1)n1c2ccccc2n(CC(=O)NCCOC)c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C38H44Cl4N6O5/c1-4-46(37(50)26-19-27(39)22-28(40)20-26)23-33(44-53-3)30(25-9-10-31(41)32(42)21-25)13-17-45-15-11-29(12-16-45)48-35-8-6-5-7-34(35)47(38(48)51)24-36(49)43-14-18-52-2/h5-10,19-22,29-30H,4,11-18,23-24H2,1-3H3,(H,43,49)/b44-33+/t30-/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar SP from human NK1 receptor expressed in CHO cells membranes


J Med Chem 62: 8881-8914 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00017
BindingDB Entry DOI: 10.7270/Q27084PF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50116743
PNG
(3,5-Dichloro-N-{(R)-3-(3,4-dichloro-phenyl)-5-(4-{...)
Show SMILES CCN(C\C(=N/OC)[C@H](CCN1CCC(CC1)n1c2ccccc2n(CC(=O)NCCOC)c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C38H44Cl4N6O5/c1-4-46(37(50)26-19-27(39)22-28(40)20-26)23-33(44-53-3)30(25-9-10-31(41)32(42)21-25)13-17-45-15-11-29(12-16-45)48-35-8-6-5-7-34(35)47(38(48)51)24-36(49)43-14-18-52-2/h5-10,19-22,29-30H,4,11-18,23-24H2,1-3H3,(H,43,49)/b44-33+/t30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
1.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand


Bioorg Med Chem Lett 12: 2355-8 (2002)


BindingDB Entry DOI: 10.7270/Q26T0KXW
More data for this
Ligand-Target Pair