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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'NPY2R' and Ligand = 'BDBM82420'   
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)
BDBM82420
PNG
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)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
Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
0.0700n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair
NPY2R


(RAT)
BDBM82420
PNG
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)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
Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
0.120n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair
NPY2R


(RAT)
BDBM82420
PNG
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)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
Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
0.150n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair
NPY2R


(RAT)
BDBM82420
PNG
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)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
Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
0.260n/an/an/an/an/an/an/an/a



U410

Curated by PDSP Ki Database




Mol Pharmacol 60: 124-34 (2001)


BindingDB Entry DOI: 10.7270/Q2C827VN
More data for this
Ligand-Target Pair