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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide Y receptor type 1' and Ligand = 'BDBM50185367'   
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50185367
PNG
(CHEMBL413871 | H-[Trp-Arg-Nva-Arg-Tyr]3-NH2)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:154.161,136.143,125.132,88.92,99.103,81.85,56.58,70.74,33.34,3.3,18.18,7.14,wD:143.150,111.116,44.45,(19.56,-19.66,;18.24,-18.88,;16.9,-19.64,;15.57,-18.87,;15.58,-17.32,;14.25,-16.54,;12.91,-17.3,;14.26,-15.01,;15.6,-14.25,;15.61,-12.71,;16.95,-11.95,;16.96,-10.41,;18.3,-9.65,;19.63,-10.43,;18.31,-8.11,;12.93,-14.23,;11.59,-14.99,;11.58,-16.53,;10.27,-14.2,;8.93,-14.96,;10.28,-12.67,;11.62,-11.91,;13.02,-12.54,;14.06,-11.39,;13.29,-10.05,;13.78,-8.59,;12.76,-7.43,;11.24,-7.73,;10.76,-9.2,;11.79,-10.37,;14.23,-19.63,;12.9,-18.84,;14.22,-21.16,;15.55,-21.94,;16.88,-21.18,;18.21,-21.96,;19.55,-21.2,;20.88,-21.98,;22.21,-21.22,;22.23,-19.69,;23.54,-22,;15.53,-23.48,;14.19,-24.24,;16.86,-24.26,;16.85,-25.8,;15.51,-26.56,;15.5,-28.1,;16.71,-28.8,;16.7,-30.21,;15.49,-30.9,;15.47,-32.44,;14.26,-30.19,;14.27,-28.79,;18.17,-26.58,;19.51,-25.82,;18.16,-28.11,;19.49,-28.9,;20.83,-28.14,;22.15,-28.92,;22.3,-30.46,;23.82,-30.79,;24.6,-29.45,;26.12,-29.14,;26.6,-27.67,;25.58,-26.51,;24.06,-26.82,;23.57,-28.29,;19.47,-30.44,;18.14,-31.2,;20.8,-31.21,;20.79,-32.75,;22.12,-33.54,;23.45,-32.78,;24.78,-33.55,;26.12,-32.79,;27.45,-33.57,;27.44,-35.11,;28.79,-32.81,;19.45,-33.51,;18.12,-32.73,;19.44,-35.06,;18.1,-35.81,;18.09,-37.35,;19.42,-38.13,;19.41,-39.67,;16.77,-35.03,;16.78,-33.49,;15.43,-35.79,;15.42,-37.33,;16.75,-38.11,;16.74,-39.65,;18.07,-40.43,;18.06,-41.97,;19.39,-42.75,;20.72,-41.99,;19.37,-44.29,;14.08,-38.09,;12.76,-37.31,;14.08,-39.63,;12.74,-40.39,;12.73,-41.93,;14.05,-42.71,;15.39,-41.95,;16.72,-42.73,;16.71,-44.26,;18.04,-45.04,;15.37,-45.02,;14.05,-44.24,;11.41,-39.61,;11.42,-38.07,;10.07,-40.37,;8.74,-39.59,;8.84,-38.05,;7.56,-37.19,;6.12,-37.73,;5.16,-36.53,;6.01,-35.24,;5.61,-33.74,;6.71,-32.66,;8.21,-33.06,;8.6,-34.57,;7.5,-35.65,;7.4,-40.35,;7.39,-41.89,;6.08,-39.57,;4.74,-40.33,;4.73,-41.87,;6.05,-42.65,;6.04,-44.18,;7.37,-44.97,;8.71,-44.21,;8.72,-42.66,;10.04,-44.99,;3.41,-39.55,;3.42,-38.01,;2.07,-40.31,;.75,-39.53,;-.59,-40.29,;-1.92,-39.51,;-3.26,-40.27,;.76,-37.99,;-.57,-37.21,;2.1,-37.23,;2.11,-35.69,;3.45,-34.93,;3.46,-33.39,;4.8,-32.63,;4.81,-31.09,;6.15,-30.33,;7.48,-31.11,;6.16,-28.8,;.78,-34.91,;-.55,-35.67,;.8,-33.37,;-.53,-32.59,;-1.87,-33.35,;-3.2,-32.58,;-3.18,-31.03,;-4.52,-30.26,;-5.85,-31.02,;-7.17,-30.24,;-5.86,-32.56,;-4.53,-33.33,;-.52,-31.05,;-1.85,-30.27,;.82,-30.3,)|
Show InChI InChI=1S/C111H159N37O18/c1-4-19-77(136-96(157)80(28-13-46-126-106(114)115)135-92(153)73(112)55-64-58-132-74-25-10-7-22-70(64)74)94(155)140-84(32-17-50-130-110(122)123)100(161)145-87(53-62-36-42-68(150)43-37-62)102(163)148-90(57-66-60-134-76-27-12-9-24-72(66)76)105(166)143-82(30-15-48-128-108(118)119)98(159)138-79(21-6-3)95(156)141-85(33-18-51-131-111(124)125)101(162)146-88(54-63-38-44-69(151)45-39-63)103(164)147-89(56-65-59-133-75-26-11-8-23-71(65)75)104(165)142-81(29-14-47-127-107(116)117)97(158)137-78(20-5-2)93(154)139-83(31-16-49-129-109(120)121)99(160)144-86(91(113)152)52-61-34-40-67(149)41-35-61/h7-12,22-27,34-45,58-60,73,77-90,132-134,149-151H,4-6,13-21,28-33,46-57,112H2,1-3H3,(H2,113,152)(H,135,153)(H,136,157)(H,137,158)(H,138,159)(H,139,154)(H,140,155)(H,141,156)(H,142,165)(H,143,166)(H,144,160)(H,145,161)(H,146,162)(H,147,164)(H,148,163)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
30n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair