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Name | CHEMBL3975022 |
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Molecular formula | C69H98N20O17S |
IUPAC name | 2-[4-[2-[[2-[4-[[(2S)-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1511.73 |
Hydrogen bond acceptor | 24 |
Hydrogen bond donor | 17 |
XlogP | -7.0 |
Synonyms | SCHEMBL16301400 |
Inchi Key | HQOWSGCHFDUVDS-CKVPQDABSA-N |
Inchi ID | InChI=1S/C69H98N20O17S/c1-40(2)25-51(66(103)81-50(62(70)99)15-24-107-6)83-67(104)53(27-46-30-71-38-76-46)80-56(91)33-75-69(106)61(41(3)4)85-63(100)42(5)78-65(102)52(26-44-29-73-49-10-8-7-9-48(44)49)84-68(105)54(28-47-31-72-39-77-47)82-64(101)43-11-13-45(14-12-43)79-55(90)32-74-57(92)34-86-16-18-87(35-58(93)94)20-22-89(37-60(97)98)23-21-88(19-17-86)36-59(95)96/h7-14,29-31,38-42,50-54,61,73H,15-28,32-37H2,1-6H3,(H2,70,99)(H,71,76)(H,72,77)(H,74,92)(H,75,106)(H,78,102)(H,79,90)(H,80,91)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,100)(H,93,94)(H,95,96)(H,97,98)/t42-,50-,51-,52-,53-,54-,61-/m0/s1 |
PubChem CID | 117745221 |
ChEMBL | CHEMBL3975022 |
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 |
---|---|---|---|---|---|
539001 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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