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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'NPY2R' and Ligand = 'BDBM85794'   
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
NPY2R


(RAT)
BDBM85794
PNG
(PYY, N-alpha-Ac, 22-36)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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(N)=O |wU:89.92,88.89,64.65,8.17,106.107,20.28,41.47,126.127,55.57,wD:80.81,72.73,4.4,95.96,30.39,115.116,49.53,81.83,2.2,(38.36,6.07,;37.02,5.3,;37.02,3.76,;38.36,2.99,;35.69,2.99,;35.69,1.45,;37.02,.68,;38.36,1.45,;37.02,-.86,;35.69,-1.63,;35.69,-3.17,;34.36,-3.94,;34.36,-5.48,;35.69,-6.25,;35.69,-7.79,;37.02,-5.48,;37.02,-3.94,;38.36,-1.63,;39.69,-.86,;39.69,.68,;41.02,-1.63,;41.02,-3.17,;42.36,-3.94,;43.76,-3.32,;44.8,-4.46,;44.03,-5.8,;42.52,-5.48,;42.36,-.86,;42.36,.68,;41.02,1.45,;43.13,2.01,;42.36,3.34,;43.13,4.68,;44.67,4.68,;45.44,6.01,;44.67,7.34,;45.44,8.68,;43.13,7.34,;44.67,2.01,;45.44,.68,;44.67,-.66,;46.98,.68,;47.75,-.66,;46.98,-1.99,;47.75,-3.32,;45.44,-1.99,;47.75,2.01,;49.29,2.01,;50.06,.68,;50.06,3.34,;49.29,4.68,;50.62,5.45,;51.6,3.34,;52.37,4.68,;51.6,6.01,;53.91,4.68,;54.68,3.34,;54.68,6.01,;56.22,6.01,;56.99,7.34,;56.99,4.68,;34.36,3.76,;33.02,2.99,;34.36,5.3,;33.02,6.07,;32.03,4.89,;30.52,5.15,;29.53,3.97,;29.99,6.6,;33.02,7.61,;34.36,8.38,;32.03,8.79,;32.56,10.23,;34.08,10.5,;34.6,11.95,;36.12,12.22,;33.61,13.13,;31.57,11.41,;32.1,12.86,;30.05,11.15,;29.06,12.33,;29.59,13.77,;31.11,14.04,;28.6,14.95,;29.13,16.4,;27.55,12.06,;27.02,10.61,;26.56,13.24,;25.04,12.97,;24.51,11.52,;25.5,10.34,;23,11.26,;24.05,14.15,;24.58,15.6,;22.53,13.88,;21.54,15.06,;22.07,16.51,;21.08,17.69,;21.61,19.14,;20.62,20.32,;21.14,21.76,;20.15,22.94,;22.66,22.03,;20.03,14.8,;19.5,13.35,;19.04,15.97,;17.52,15.71,;16.99,14.26,;15.48,13.99,;14.95,12.55,;13.43,12.28,;15.94,11.37,;16.53,16.89,;17.06,18.33,;15.01,16.62,;14.02,17.8,;14.55,19.25,;13.56,20.43,;14.09,21.87,;13.1,23.05,;13.62,24.5,;12.63,25.68,;15.14,24.77,;12.51,17.53,;11.98,16.08,;11.52,18.71,;10,18.44,;9.47,17,;7.96,16.73,;6.97,17.91,;5.45,17.64,;4.92,16.19,;3.41,15.93,;5.91,15.02,;7.43,15.28,;9.01,19.62,;9.54,21.07,;7.49,19.36,)|
Show InChI InChI=1S/C87H141N29O22/c1-12-44(7)67(114-80(134)61(36-50-22-26-53(121)27-23-50)110-77(131)62(37-51-39-97-41-101-51)111-74(128)55(18-15-31-99-86(93)94)104-76(130)59(33-42(3)4)109-81(135)64(40-117)113-71(125)46(9)102-48(11)119)82(136)112-63(38-66(89)123)78(132)108-60(34-43(5)6)79(133)115-68(45(8)13-2)83(137)116-69(47(10)118)84(138)106-56(19-16-32-100-87(95)96)72(126)105-57(28-29-65(88)122)75(129)103-54(17-14-30-98-85(91)92)73(127)107-58(70(90)124)35-49-20-24-52(120)25-21-49/h20-27,39,41-47,54-64,67-69,117-118,120-121H,12-19,28-38,40H2,1-11H3,(H2,88,122)(H2,89,123)(H2,90,124)(H,97,101)(H,102,119)(H,103,129)(H,104,130)(H,105,126)(H,106,138)(H,107,127)(H,108,132)(H,109,135)(H,110,131)(H,111,128)(H,112,136)(H,113,125)(H,114,134)(H,115,133)(H,116,137)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t44-,45-,46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-/m0/s1
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.540n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair
NPY2R


(RAT)
BDBM85794
PNG
(PYY, N-alpha-Ac, 22-36)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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(N)=O |wU:89.92,88.89,64.65,8.17,106.107,20.28,41.47,126.127,55.57,wD:80.81,72.73,4.4,95.96,30.39,115.116,49.53,81.83,2.2,(38.36,6.07,;37.02,5.3,;37.02,3.76,;38.36,2.99,;35.69,2.99,;35.69,1.45,;37.02,.68,;38.36,1.45,;37.02,-.86,;35.69,-1.63,;35.69,-3.17,;34.36,-3.94,;34.36,-5.48,;35.69,-6.25,;35.69,-7.79,;37.02,-5.48,;37.02,-3.94,;38.36,-1.63,;39.69,-.86,;39.69,.68,;41.02,-1.63,;41.02,-3.17,;42.36,-3.94,;43.76,-3.32,;44.8,-4.46,;44.03,-5.8,;42.52,-5.48,;42.36,-.86,;42.36,.68,;41.02,1.45,;43.13,2.01,;42.36,3.34,;43.13,4.68,;44.67,4.68,;45.44,6.01,;44.67,7.34,;45.44,8.68,;43.13,7.34,;44.67,2.01,;45.44,.68,;44.67,-.66,;46.98,.68,;47.75,-.66,;46.98,-1.99,;47.75,-3.32,;45.44,-1.99,;47.75,2.01,;49.29,2.01,;50.06,.68,;50.06,3.34,;49.29,4.68,;50.62,5.45,;51.6,3.34,;52.37,4.68,;51.6,6.01,;53.91,4.68,;54.68,3.34,;54.68,6.01,;56.22,6.01,;56.99,7.34,;56.99,4.68,;34.36,3.76,;33.02,2.99,;34.36,5.3,;33.02,6.07,;32.03,4.89,;30.52,5.15,;29.53,3.97,;29.99,6.6,;33.02,7.61,;34.36,8.38,;32.03,8.79,;32.56,10.23,;34.08,10.5,;34.6,11.95,;36.12,12.22,;33.61,13.13,;31.57,11.41,;32.1,12.86,;30.05,11.15,;29.06,12.33,;29.59,13.77,;31.11,14.04,;28.6,14.95,;29.13,16.4,;27.55,12.06,;27.02,10.61,;26.56,13.24,;25.04,12.97,;24.51,11.52,;25.5,10.34,;23,11.26,;24.05,14.15,;24.58,15.6,;22.53,13.88,;21.54,15.06,;22.07,16.51,;21.08,17.69,;21.61,19.14,;20.62,20.32,;21.14,21.76,;20.15,22.94,;22.66,22.03,;20.03,14.8,;19.5,13.35,;19.04,15.97,;17.52,15.71,;16.99,14.26,;15.48,13.99,;14.95,12.55,;13.43,12.28,;15.94,11.37,;16.53,16.89,;17.06,18.33,;15.01,16.62,;14.02,17.8,;14.55,19.25,;13.56,20.43,;14.09,21.87,;13.1,23.05,;13.62,24.5,;12.63,25.68,;15.14,24.77,;12.51,17.53,;11.98,16.08,;11.52,18.71,;10,18.44,;9.47,17,;7.96,16.73,;6.97,17.91,;5.45,17.64,;4.92,16.19,;3.41,15.93,;5.91,15.02,;7.43,15.28,;9.01,19.62,;9.54,21.07,;7.49,19.36,)|
Show InChI InChI=1S/C87H141N29O22/c1-12-44(7)67(114-80(134)61(36-50-22-26-53(121)27-23-50)110-77(131)62(37-51-39-97-41-101-51)111-74(128)55(18-15-31-99-86(93)94)104-76(130)59(33-42(3)4)109-81(135)64(40-117)113-71(125)46(9)102-48(11)119)82(136)112-63(38-66(89)123)78(132)108-60(34-43(5)6)79(133)115-68(45(8)13-2)83(137)116-69(47(10)118)84(138)106-56(19-16-32-100-87(95)96)72(126)105-57(28-29-65(88)122)75(129)103-54(17-14-30-98-85(91)92)73(127)107-58(70(90)124)35-49-20-24-52(120)25-21-49/h20-27,39,41-47,54-64,67-69,117-118,120-121H,12-19,28-38,40H2,1-11H3,(H2,88,122)(H2,89,123)(H2,90,124)(H,97,101)(H,102,119)(H,103,129)(H,104,130)(H,105,126)(H,106,138)(H,107,127)(H,108,132)(H,109,135)(H,110,131)(H,111,128)(H,112,136)(H,113,125)(H,114,134)(H,115,133)(H,116,137)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t44-,45-,46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-/m0/s1
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.66n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair