UCSF

ZINC02047772

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 15 No

Popular Name: S-(D-Carboxybutyl)-L-Homocysteine S-(D-Carboxybutyl)-L-Homocysteine

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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) -1.95 -2.82 -85.3 3 5 -1 107 234.297 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.98e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BHMT1-1-E Betaine--homocysteine S-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BHMT1_HUMAN Q93088 Betaine--homocysteine S-methyltransferase 1, Human 138 0.64 Binding ≤ 1μM
BHMT1_HUMAN Q93088 Betaine--homocysteine S-methyltransferase 1, Human 138 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Sulfur amino acid metabolism

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