UCSF

ZINC11616878

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2008 29 Yes

Popular Name: 4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]ani 4-[[(2R,4S)-2-[2-(4-chlorophenyl…

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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) 3.99 -1.93 -9.43 2 5 0 62 429.973 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5158949 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMOX1-1-E Heme Oxygenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.30 Binding ≤ 10μM
HMOX2-1-E Heme Oxygenase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 1300 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMOX1_RAT P06762 Heme Oxygenase 1, Rat 330 0.31 Binding ≤ 1μM
HMOX1_RAT P06762 Heme Oxygenase 1, Rat 330 0.31 Binding ≤ 10μM
HMOX2_RAT P23711 Heme Oxygenase 2, Rat 5000 0.26 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1300 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Heme degradation
Iron uptake and transport

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