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Ligand

NameCHEMBL3634920
Molecular formulaC62H97N23O13
IUPAC name(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
Molecular weight1372.61
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-5.9
SynonymsBDBM50133220
Inchi KeyCKVCQIQNFCFSBW-KWBGLVKESA-N
Inchi IDInChI=1S/C62H97N23O13/c63-23-5-4-12-39(51(64)90)79-58(97)47-16-9-27-85(47)59(98)42(15-8-26-73-62(69)70)82-57(96)46-32-75-48(87)30-45(56(95)81-40(13-6-24-71-60(65)66)53(92)80-41(54(93)84-46)14-7-25-72-61(67)68)83-55(94)44(29-35-10-2-1-3-11-35)78-50(89)34-76-49(88)33-77-52(91)43(74-31-37-17-18-37)28-36-19-21-38(86)22-20-36/h1-3,10-11,19-22,37,39-47,74,86H,4-9,12-18,23-34,63H2,(H2,64,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,97)(H,80,92)(H,81,95)(H,82,96)(H,83,94)(H,84,93)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t39-,40-,41-,42-,43-,44-,45+,46?,47-/m0/s1
PubChem CID122196443
ChEMBLCHEMBL3634920
IUPHARN/A
BindingDB50133220
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
468366Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
468368Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
468367Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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