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BDBM50246693 Ac-WVTH[Cit]LAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2::CHEMBL509329

SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=VDLYRUOYUCCKKR-BQWGFPJXSA-N

Data: 3 IC50

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 3 hits for monomerid = 50246693   
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
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))		BDBM50246693
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2 | C...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation

J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
ADM2


(Homo sapiens (Human))		BDBM50246693
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2 | C...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 108n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation

J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
CGRP


(RAT)		BDBM50246693
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2 | C...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 8.90n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat CGRP1 receptor

J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair