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Target
Substance-K receptor
Ligand
BDBM50030092
Substrate
n/a
Meas. Tech.
ChEMBL_143060 (CHEMBL750927)
Ki
3800±n/a nM
Citation
 Barrow, CJ; Doleman, MS; Bobko, MA; Cooper, R Structure determination, pharmacological evaluation, and structure-activity studies of a new cyclic peptide substance P antagonist containing the new amino acid 3-prenyl-beta-hydroxytyrosine, isolated from Aspergillus flavipes. J Med Chem 37:356-63 (1994) [PubMed]  Article 
Target
Name:
Substance-K receptor
Synonyms:
NK-2 receptor | NK-2R | NK2R | NK2R_HUMAN | NKNAR | Neurokinin 2 receptor | Neurokinin A receptor | Neurokinin NK2 | Neurokinin-2 (NK-2) | Neuromedin-2 receptor (NK-2R) | SKR | TAC2R | TACR2 | Tachykinin receptor 2 | Tachykinin receptor 2 (NK2) | hnk-3
Type:
Protein
Mol. Mass.:
44455.78
Organism:
Homo sapiens (Human)
Description:
P21452
Residue:
398
Sequence:
MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
  
Inhibitor
Name:
BDBM50030092
Synonyms:
(R)-11-{Hydroxy-[4-hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-methyl}-5-(1H-indol-3-ylmethyl)-17-isopropyl-hexadecahydro-3a,6,9,12,15,18,21-heptaaza-cyclopentacyclohenicosene-4,7,10,13,16,19,22-heptaone | CHEMBL2370507
Type:
Small organic molecule
Emp. Form.:
C41H52N8O9
Mol. Mass.:
800.8998
SMILES:
[H][C@@]12CCCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)CNC2=O)C(C)C)C(O)c1ccc(O)c(CC=C(C)C)c1 |wU:34.45,wD:8.9,1.0,(8.93,-3.18,;8.61,-5.02,;7.74,-3.74,;6.26,-4.19,;6.22,-5.74,;7.68,-6.24,;7.15,-7.68,;5.64,-7.37,;7.07,-9.22,;5.54,-9.37,;4.39,-10.64,;2.86,-10.64,;2.39,-12.12,;3.65,-13.01,;3.82,-14.55,;5.22,-15.16,;6.46,-14.25,;6.3,-12.72,;4.88,-12.1,;7.44,-10.72,;8.24,-12.03,;7.07,-13.01,;9.4,-13.05,;10.79,-13.69,;12.33,-13.88,;12.36,-15.42,;13.84,-13.62,;15.21,-12.92,;16.31,-11.85,;17.54,-12.78,;17.06,-10.5,;17.36,-9,;17.21,-7.46,;18.71,-7.09,;16.62,-6.04,;15.64,-4.85,;14.34,-4.02,;14.99,-2.61,;12.86,-3.6,;11.33,-3.63,;9.87,-4.11,;9.16,-2.74,;17.93,-5.24,;17.91,-3.71,;19.28,-5.98,;14.33,-15.08,;15.84,-15.39,;13.31,-16.23,;11.79,-15.92,;10.77,-17.08,;11.25,-18.53,;10.24,-19.69,;12.77,-18.84,;13.25,-20.3,;14.76,-20.62,;15.25,-22.08,;16.76,-22.39,;14.23,-23.22,;13.79,-17.69,)|
Structure:
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