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Name | CHEMBL3980591 |
---|---|
Molecular formula | C106H171N25O27S |
IUPAC name | (4R)-4-[(3S,5R,8R,9S,10R,12S,13R,14S,17R)-3-[[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-6-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-12-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
Molecular weight | 2259.74 |
Hydrogen bond acceptor | 34 |
Hydrogen bond donor | 25 |
XlogP | -7.7 |
Synonyms | N/A |
Inchi Key | CWRWMGRTUCDKBT-VPJPZRCRSA-N |
Inchi ID | InChI=1S/C106H171N25O27S/c1-62(2)46-79(100(153)122-75(94(108)147)28-45-159-10)125-101(154)81(48-68-52-111-61-117-68)121-85(135)54-116-102(155)93(63(3)4)127-95(148)65(6)118-99(152)80(47-66-51-114-74-17-12-11-16-69(66)74)126-98(151)78(23-24-83(107)133)124-97(150)77(19-15-32-113-103(109)110)123-96(149)76(18-13-14-31-112-84(134)53-115-86(136)55-128-33-35-129(56-90(141)142)37-39-131(58-92(145)146)40-38-130(36-34-128)57-91(143)144)120-88(138)60-158-44-42-156-41-43-157-59-87(137)119-67-26-30-105(8)73-49-82(132)106(9)71(64(5)20-25-89(139)140)21-22-72(106)70(73)27-29-104(105,7)50-67/h11-12,16-17,51-52,61-65,67,70-73,75-82,93,114,132H,13-15,18-50,53-60H2,1-10H3,(H2,107,133)(H2,108,147)(H,111,117)(H,112,134)(H,115,136)(H,116,155)(H,118,152)(H,119,137)(H,120,138)(H,121,135)(H,122,153)(H,123,149)(H,124,150)(H,125,154)(H,126,151)(H,127,148)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H4,109,110,113)/t64-,65+,67+,70+,71-,72+,73+,75+,76+,77+,78+,79+,80+,81+,82+,93+,104-,105-,106-/m1/s1 |
PubChem CID | 134156829 |
ChEMBL | CHEMBL3980591 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
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548495 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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