UCSF

ZINC01886617

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 30 Yes

Popular Name: Fluvastatin Fluvastatin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 155229-75-7 , 1807940-79-9 , 93957-54-1 , 93957-55-2 , [93957-54-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.14 11.25 -51.38 2 5 -1 86 410.465 8 ↓

Vendor Notes

Note Type Comments Provided By
MP 203 - 205 Enamine Building Blocks
MP 203...205 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Indications antihypercholesterolemic KeyOrganics Bioactives
Therapy antihyperlipidemic, HMGCoA reductase inhibitor SMDC Pharmakon
Patent Database Links EP0987251; EP0992496; EP1127573; EP1254667; EP1258253; EP1325745; EP1452526; EP1452530; EP1477474; EP1479666; EP1510208; EP1510521; EP1520590; EP1533292; EP1541175; EP1553091; EP1559710; EP1563837; EP1584333; EP1586644; EP1593670; EP1604686; EP1609469; EP ChEBI
Target HMG-CoA Reductase Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392019 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392019 NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID US5356896; US6124340 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4 0.39 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 28 0.35 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 79 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28 0.35 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 3 0.40 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 3 0.40 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28 0.35 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 28 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 142 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
PPARA activates gene expression

Analogs ( Draw Identity 99% 90% 80% 70% )