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BDBM50046545 CHEMBL263848::Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-Gly-Ala-Arg-Cys)-Tyr-Ser-Ala-Leu-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr

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](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

InChI Key: InChIKey=XHUMGJMBMCOFSL-MPMZKQSVSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50046545   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50046545
PNG
(CHEMBL263848 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-G...)
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](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)122(210)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)178-127(215)100(63-84-66-161-72-167-84)180-121(209)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-126(214)98(60-81-33-41-86(198)42-34-81)179-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(123(211)186-106)24-16-50-162-145(153)154)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,215)(H,179,222)(H,180,209)(H,181,224)(H,182,226)(H,183,210)(H,184,214)(H,185,225)(H,186,211)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76-,77+,78-,79+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,110+,115-,116-,117-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.40n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells

J Med Chem 36: 385-93 (1993)


BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50046545
PNG
(CHEMBL263848 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-G...)
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](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)122(210)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)178-127(215)100(63-84-66-161-72-167-84)180-121(209)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-126(214)98(60-81-33-41-86(198)42-34-81)179-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(123(211)186-106)24-16-50-162-145(153)154)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,215)(H,179,222)(H,180,209)(H,181,224)(H,182,226)(H,183,210)(H,184,214)(H,185,225)(H,186,211)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76-,77+,78-,79+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,110+,115-,116-,117-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 24n/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