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BDBM50449782 CHEMBL2370874

SMILES: CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O

InChI Key: InChIKey=SHSUJLMLURFKID-MXTNLQOCSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50449782   
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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50449782
PNG
(CHEMBL2370874)
Show SMILES CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)/t32-,36+,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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MMDB

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Similars

Article
n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand


Bioorg Med Chem Lett 3: 447-450 (1993)


Article DOI: 10.1016/S0960-894X(01)80229-8
BindingDB Entry DOI: 10.7270/Q2R2119Z
More data for this
Ligand-Target Pair