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BDBM50070367 Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Pro-Leu-Met-NH2::CHEMBL2372071

SMILES: [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O

InChI Key: InChIKey=UFBNSKYNZDUWSN-RZGVDQIZSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50070367   
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))
BDBM50070367
PNG
(Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Pro-Leu-Met-NH2 | ...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C66H102N18O13S/c1-39(2)36-47(58(90)75-43(55(71)87)29-35-98-3)80-62(94)52-24-15-34-84(52)65(97)49(38-41-18-8-5-9-19-41)81-59(91)48(37-40-16-6-4-7-17-40)79-57(89)44(25-27-53(69)85)76-56(88)45(26-28-54(70)86)77-60(92)51-23-14-33-83(51)64(96)46(21-10-11-30-67)78-61(93)50-22-13-32-82(50)63(95)42(68)20-12-31-74-66(72)73/h4-9,16-19,39,42-52H,10-15,20-38,67-68H2,1-3H3,(H2,69,85)(H2,70,86)(H2,71,87)(H,75,90)(H,76,88)(H,77,92)(H,78,93)(H,79,89)(H,80,94)(H,81,91)(H4,72,73,74)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Universit£ P. et M. Curie

Curated by ChEMBL


Assay Description
Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 1369-74 (1999)


Article DOI: 10.1016/s0960-894x(98)00219-4
BindingDB Entry DOI: 10.7270/Q2M32W9S
More data for this
Ligand-Target Pair