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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2685.1
BDBM50408041

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM50408041
PNG
(CHEMBL2110196)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C132H178N36O22S2/c1-7-21-95(115(177)155-99(33-19-53-147-131(141)142)119(181)159-101(111(135)173)59-75-39-47-83(171)48-40-75)153-117(179)97(31-17-51-145-129(137)138)157-123(185)107(63-79-67-151-93-29-15-11-25-87(79)93)165-127(189)109(167-121(183)103(55-71(3)4)163-125(187)105(61-77-65-149-91-27-13-9-23-85(77)91)161-113(175)89(133)57-73-35-43-81(169)44-36-73)69-191-192-70-110(168-122(184)104(56-72(5)6)164-126(188)106(62-78-66-150-92-28-14-10-24-86(78)92)162-114(176)90(134)58-74-37-45-82(170)46-38-74)128(190)166-108(64-80-68-152-94-30-16-12-26-88(80)94)124(186)158-98(32-18-52-146-130(139)140)118(180)154-96(22-8-2)116(178)156-100(34-20-54-148-132(143)144)120(182)160-102(112(136)174)60-76-41-49-84(172)50-42-76/h9-16,23-30,35-50,65-68,71-72,89-90,95-110,149-152,169-172H,7-8,17-22,31-34,51-64,69-70,133-134H2,1-6H3,(H2,135,173)(H2,136,174)(H,153,179)(H,154,180)(H,155,177)(H,156,178)(H,157,185)(H,158,186)(H,159,181)(H,160,182)(H,161,175)(H,162,176)(H,163,187)(H,164,188)(H,165,189)(H,166,190)(H,167,183)(H,168,184)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t89-,90-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,110-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
143n/an/an/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells


J Med Chem 39: 811-3 (1996)


Article DOI: 10.1021/jm950811r
BindingDB Entry DOI: 10.7270/Q2FB5218
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50408041
PNG
(CHEMBL2110196)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C132H178N36O22S2/c1-7-21-95(115(177)155-99(33-19-53-147-131(141)142)119(181)159-101(111(135)173)59-75-39-47-83(171)48-40-75)153-117(179)97(31-17-51-145-129(137)138)157-123(185)107(63-79-67-151-93-29-15-11-25-87(79)93)165-127(189)109(167-121(183)103(55-71(3)4)163-125(187)105(61-77-65-149-91-27-13-9-23-85(77)91)161-113(175)89(133)57-73-35-43-81(169)44-36-73)69-191-192-70-110(168-122(184)104(56-72(5)6)164-126(188)106(62-78-66-150-92-28-14-10-24-86(78)92)162-114(176)90(134)58-74-37-45-82(170)46-38-74)128(190)166-108(64-80-68-152-94-30-16-12-26-88(80)94)124(186)158-98(32-18-52-146-130(139)140)118(180)154-96(22-8-2)116(178)156-100(34-20-54-148-132(143)144)120(182)160-102(112(136)174)60-76-41-49-84(172)50-42-76/h9-16,23-30,35-50,65-68,71-72,89-90,95-110,149-152,169-172H,7-8,17-22,31-34,51-64,69-70,133-134H2,1-6H3,(H2,135,173)(H2,136,174)(H,153,179)(H,154,180)(H,155,177)(H,156,178)(H,157,185)(H,158,186)(H,159,181)(H,160,182)(H,161,175)(H,162,176)(H,163,187)(H,164,188)(H,165,189)(H,166,190)(H,167,183)(H,168,184)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t89-,90-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,110-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
704n/an/an/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells


J Med Chem 39: 811-3 (1996)


Article DOI: 10.1021/jm950811r
BindingDB Entry DOI: 10.7270/Q2FB5218
More data for this
Ligand-Target Pair