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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 = 'BDBM50046548'   
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))
BDBM50046548
PNG
(CHEMBL2370634 | Tyr-c(Asp-Ser-Lys-Pro-(D-Ala)-Arg-...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N[C@@H](CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC2=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |wU:95.97,63.65,23.148,79.81,133.135,113.115,96.100,55.57,88.91,1.0,wD:29.62,87.89,71.73,34.35,102.104,122.124,148.152,17.18,8.9,44.46,64.67,(-9.58,-18.14,;-8.43,-16.67,;-9.98,-16.93,;-10.74,-15.55,;-9.65,-14.46,;-8.23,-15.15,;-7.65,-13.72,;-9.06,-12.97,;-6.76,-12.47,;-7.94,-11.42,;-9.46,-11.92,;-10.64,-10.86,;-12.13,-11.35,;-13.29,-10.3,;-5.6,-11.46,;-4.22,-10.73,;-4.82,-9.3,;-2.7,-10.33,;-2.94,-8.82,;-4.41,-8.22,;-1.12,-10.3,;.41,-10.63,;.89,-9.17,;1.85,-11.29,;3.08,-12.25,;4.07,-13.49,;4.75,-14.89,;6.24,-14.41,;5.08,-16.39,;5.05,-17.94,;4.65,-19.41,;3.9,-20.78,;2.88,-21.91,;3.94,-23.09,;1.59,-22.79,;2.35,-24.15,;3.93,-24.22,;4.88,-22.99,;6.37,-23.53,;6.33,-25.08,;4.83,-25.5,;.14,-23.35,;-1.42,-23.56,;-1.35,-25.11,;-2.99,-23.42,;-3.29,-24.91,;-2.1,-25.96,;-2.41,-27.45,;-1.22,-28.5,;-1.54,-30.01,;-3.02,-30.49,;-.35,-31.05,;-4.49,-22.92,;-5.83,-22.1,;-6.79,-23.3,;-6.96,-20.99,;-8.17,-21.94,;-7.81,-19.69,;-8.3,-18.22,;-9.83,-18.51,;6.61,-18.17,;7.29,-16.83,;7.8,-19.31,;9.2,-18.78,;9.47,-17.25,;10.86,-16.72,;8.34,-16.24,;8.59,-14.72,;10.33,-19.77,;10.06,-21.31,;11.72,-19.24,;12.84,-20.23,;12.58,-21.78,;13.7,-22.77,;15.12,-22.24,;13.44,-24.31,;14.25,-19.7,;14.51,-18.17,;15.38,-20.71,;16.77,-20.16,;17.03,-18.65,;18.42,-18.12,;18.7,-16.57,;19.54,-19.1,;17.89,-21.15,;17.62,-22.7,;19.3,-20.63,;20.43,-21.64,;20.15,-23.17,;21.29,-24.15,;18.75,-23.71,;18.48,-25.23,;21.81,-21.09,;22.1,-19.57,;22.93,-22.1,;24.35,-21.55,;24.61,-20.03,;23.48,-19.01,;25.99,-19.5,;25.47,-22.56,;25.2,-24.09,;26.86,-22.03,;28,-23.02,;27.72,-24.55,;28.84,-25.54,;28.57,-27.09,;29.72,-28.08,;29.45,-29.62,;30.59,-30.62,;28.05,-30.16,;29.39,-22.49,;29.66,-20.96,;30.52,-23.48,;31.91,-22.96,;32.17,-21.42,;33.58,-20.89,;33.85,-19.34,;32.72,-18.35,;35.24,-18.81,;33.05,-23.96,;32.79,-25.47,;34.45,-23.42,;35.57,-24.42,;35.3,-25.94,;36.41,-26.98,;36.16,-28.48,;37.28,-29.49,;37.02,-31.02,;38.16,-32,;35.63,-31.54,;36.95,-23.89,;37.24,-22.34,;38.1,-24.88,;39.49,-24.35,;39.76,-22.8,;41.14,-22.27,;42.28,-23.26,;43.68,-22.74,;43.94,-21.21,;45.35,-20.66,;42.81,-20.22,;41.4,-20.76,;40.61,-25.34,;42.02,-24.81,;40.35,-26.88,;2.67,-9.99,;4.23,-10.06,;4.99,-11.39,;5.05,-8.75,;6.61,-8.81,;4.29,-7.37,;4.35,-5.85,;5.18,-4.55,;4.42,-3.18,;2.81,-3.13,;2.29,-1.73,;2.01,-4.43,;2.77,-5.8,)|
Show InChI InChI=1S/C98H157N33O26/c1-9-49(5)75(91(152)125-67(43-73(102)137)86(147)123-65(39-48(3)4)87(148)128-76(50(6)10-2)92(153)130-77(52(8)133)93(154)121-61(20-15-37-112-98(107)108)81(142)120-62(30-32-72(101)136)84(145)119-60(19-14-36-111-97(105)106)83(144)126-68(95(156)157)41-54-24-28-57(135)29-25-54)129-88(149)69-45-113-80(141)66(42-55-44-109-47-114-55)124-82(143)59(18-13-35-110-96(103)104)117-78(139)51(7)115-90(151)71-21-16-38-131(71)94(155)64(17-11-12-34-99)122-89(150)70(46-132)127-85(146)63(31-33-74(138)116-69)118-79(140)58(100)40-53-22-26-56(134)27-23-53/h22-29,44,47-52,58-71,75-77,132-135H,9-21,30-43,45-46,99-100H2,1-8H3,(H2,101,136)(H2,102,137)(H,109,114)(H,113,141)(H,115,151)(H,116,138)(H,117,139)(H,118,140)(H,119,145)(H,120,142)(H,121,154)(H,122,150)(H,123,147)(H,124,143)(H,125,152)(H,126,144)(H,127,146)(H,128,148)(H,129,149)(H,130,153)(H,156,157)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t49-,50-,51+,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-,77-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair