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Ligand

NameCHEMBL262993
Molecular formulaC52H67N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight950.147
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP6.4
SynonymsBDBM50032181
3-{2-[2-Acetylamino-2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-acetylamino]-4-methyl-pentanoylamino}-N-(1-{1-[1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
2-{1-[1-(2-carboxy-1-{1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]-3-methylbutylcarboxamido}ethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyHRAQSWKGRRUBDJ-FFEQYNEASA-N
Inchi IDInChI=1S/C52H67N7O10/c1-8-29(5)44(49(65)57-41(52(68)69)25-34-27-53-38-21-15-14-18-35(34)38)59-50(66)45(30(6)9-2)58-48(64)40(26-42(61)62)55-47(63)39(24-28(3)4)56-51(67)46(54-31(7)60)43-36-19-12-10-16-32(36)22-23-33-17-11-13-20-37(33)43/h10-21,27-30,39-41,43-46,53H,8-9,22-26H2,1-7H3,(H,54,60)(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H,68,69)/t29-,30-,39-,40-,41-,44-,45-,46-/m0/s1
PubChem CID44304492
ChEMBLCHEMBL262993
IUPHARN/A
BindingDB50032181
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
121902Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
121904Endothelin receptor type BP24530EDNRBHomo sapiens (Human)442
121901Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427
121903Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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