UCSF

ZINC13492624

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 32 Yes

Popular Name: Norverapamil Norverapamil

Find On: PubMed — Wikipedia — Google

CAS Numbers: 123931-31-7 , 67018-85-3 , [67018-85-3]

Download: MOL2 SDF SMILES Flexibase

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) 3.96 10.64 -62.86 2 6 1 77 441.592 13 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0250267A2; EP0250267B1; EP0285906A2; EP0285906B1; EP0479874B1; EP0591389B1; EP0679887A2; EP0679887A3; EP0768895A1; US4863742; US4935445; US5160744; US5190765; US5252338; US5585070; US5598933; US5603160; US5658800; US5786344; US5859279; US6096339; US6146 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4240 0.24 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5890 0.23 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4530 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 4240 0.24 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2110 0.25 ADME/T ≤ 10μM
CP3A5_HUMAN P20815 Cytochrome P450 3A5, Human 4530 0.23 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Aflatoxin activation and detoxification
Xenobiotics

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