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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'NPY2R' and Ligand = 'BDBM85792'   
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)
BDBM85792
PNG
(PYY, N-alpha-Ac, 25-36)
Show SMILES CCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)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:59.62,58.59,9.13,21.30,76.77,33.41,96.97,wD:51.52,5.5,17.17,65.66,85.86,44.46,(34.79,14.12,;33.61,13.13,;34.6,11.95,;36.12,12.22,;34.08,10.5,;32.56,10.23,;32.03,8.79,;33.02,7.61,;34.36,8.38,;33.02,6.07,;32.03,4.89,;30.52,5.15,;29.53,3.97,;29.99,6.6,;34.36,5.3,;34.36,3.76,;33.02,2.99,;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,;43.69,1.45,;41.02,1.45,;37.02,3.76,;38.36,2.99,;37.02,5.3,;38.36,6.07,;31.57,11.41,;32.1,12.86,;30.05,11.15,;29.06,12.33,;29.59,13.77,;28.6,14.95,;31.11,14.04,;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/C69H108N22O17/c1-9-35(5)27-48(86-62(103)51(31-53(71)97)88-66(107)55(36(6)10-2)90-64(105)49(29-40-17-21-43(95)22-18-40)87-61(102)50(81-38(8)93)30-41-32-77-33-80-41)63(104)89-54(34(3)4)65(106)91-56(37(7)92)67(108)84-45(14-12-26-79-69(75)76)58(99)83-46(23-24-52(70)96)60(101)82-44(13-11-25-78-68(73)74)59(100)85-47(57(72)98)28-39-15-19-42(94)20-16-39/h15-22,32-37,44-51,54-56,92,94-95H,9-14,23-31H2,1-8H3,(H2,70,96)(H2,71,97)(H2,72,98)(H,77,80)(H,81,93)(H,82,101)(H,83,99)(H,84,108)(H,85,100)(H,86,103)(H,87,102)(H,88,107)(H,89,104)(H,90,105)(H,91,106)(H4,73,74,78)(H4,75,76,79)/t35?,36-,37+,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
0.210n/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)
BDBM85792
PNG
(PYY, N-alpha-Ac, 25-36)
Show SMILES CCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)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:59.62,58.59,9.13,21.30,76.77,33.41,96.97,wD:51.52,5.5,17.17,65.66,85.86,44.46,(34.79,14.12,;33.61,13.13,;34.6,11.95,;36.12,12.22,;34.08,10.5,;32.56,10.23,;32.03,8.79,;33.02,7.61,;34.36,8.38,;33.02,6.07,;32.03,4.89,;30.52,5.15,;29.53,3.97,;29.99,6.6,;34.36,5.3,;34.36,3.76,;33.02,2.99,;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,;43.69,1.45,;41.02,1.45,;37.02,3.76,;38.36,2.99,;37.02,5.3,;38.36,6.07,;31.57,11.41,;32.1,12.86,;30.05,11.15,;29.06,12.33,;29.59,13.77,;28.6,14.95,;31.11,14.04,;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/C69H108N22O17/c1-9-35(5)27-48(86-62(103)51(31-53(71)97)88-66(107)55(36(6)10-2)90-64(105)49(29-40-17-21-43(95)22-18-40)87-61(102)50(81-38(8)93)30-41-32-77-33-80-41)63(104)89-54(34(3)4)65(106)91-56(37(7)92)67(108)84-45(14-12-26-79-69(75)76)58(99)83-46(23-24-52(70)96)60(101)82-44(13-11-25-78-68(73)74)59(100)85-47(57(72)98)28-39-15-19-42(94)20-16-39/h15-22,32-37,44-51,54-56,92,94-95H,9-14,23-31H2,1-8H3,(H2,70,96)(H2,71,97)(H2,72,98)(H,77,80)(H,81,93)(H,82,101)(H,83,99)(H,84,108)(H,85,100)(H,86,103)(H,87,102)(H,88,107)(H,89,104)(H,90,105)(H,91,106)(H4,73,74,78)(H4,75,76,79)/t35?,36-,37+,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1
Reactome pathway
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UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.770n/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