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Name | CHEMBL414350 |
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Molecular formula | C68H91ClN16O15 |
IUPAC name | (2R,8R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,10,14,17-tetraoxo-1,4,9,13-tetrazacycloheptadecane-8-carboxamide |
Molecular weight | 1408.02 |
Hydrogen bond acceptor | 16 |
Hydrogen bond donor | 16 |
XlogP | 0.5 |
Synonyms | cyclo(1,1''-3)Ac-D-Asp (beta-Ala)-D-Cpa-D-Orn-Ser-Tyr-D-Nal-Leu-Arg-Pro-D-Ala-NH2 BDBM50085742 |
Inchi Key | ATXBPKZAHVNQKF-CDSCWMBDSA-N |
Inchi ID | InChI=1S/C68H91ClN16O15/c1-37(2)30-49(61(94)79-48(13-8-27-75-68(71)72)67(100)85-29-9-14-55(85)66(99)76-38(3)58(70)91)80-63(96)52(34-42-15-20-43-10-5-6-11-44(43)31-42)82-62(95)51(33-41-18-23-46(88)24-19-41)83-65(98)54(36-86)84-60(93)47-12-7-26-74-59(92)50(32-40-16-21-45(69)22-17-40)81-64(97)53(77-39(4)87)35-57(90)73-28-25-56(89)78-47/h5-6,10-11,15-24,31,37-38,47-55,86,88H,7-9,12-14,25-30,32-36H2,1-4H3,(H2,70,91)(H,73,90)(H,74,92)(H,76,99)(H,77,87)(H,78,89)(H,79,94)(H,80,96)(H,81,97)(H,82,95)(H,83,98)(H,84,93)(H4,71,72,75)/t38?,47-,48+,49-,50-,51+,52?,53?,54+,55-/m1/s1 |
PubChem CID | 44379648 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50085742 |
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 |
---|---|---|---|---|---|
14393 | Gonadotropin-releasing hormone receptor | P30969 | Gnrhr | Rattus norvegicus (Rat) | 327 |
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