Ligand |
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Ligand Name: 1-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indol-3-yl]hexan-1-one | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1017 | PubChem: 71769973 | |
Synonym(s):
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DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCCCCC(=O)N1C[C@@H](CCl)c(c12)c3c(c(c2)O)cccc3 | ||
Standard InChI: InChI=1S/C19H22ClNO2/c1-2-3-4-9-18(23)21-12-13(11-20)19-15-8-6-5-7-14(15)17(22)10-16(19)21/h5-8,10,13,22H,2-4,9,11-12H2,1H3/t13-/m1/s1 | ||
Molecular Formula: C19H22ClNO2 | Mol. Weight: 331.1339 | logP: 4.7947 |
HBD: 1 | HBA: 2 | |
#Rotatable Bonds: 5 | TPSA: 40.54 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Retinal dehydrogenase 1 | P00352 (AL1A1_HUMAN) | Homo sapiens (Human) | 5AC2 | K9P |
- |
- |
SHOW |
Retinal dehydrogenase 1 | P51977 (AL1A1_SHEEP) | Ovis aries (Sheep) | 5AC1 | K9P |
- |
- |
SHOW |
Retinal dehydrogenase 1 | P51977 (AL1A1_SHEEP) | Ovis aries (Sheep) | 5AC0 | K9P |
- |
- |
SHOW |