UCSF

ZINC00005824

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 Yes

Popular Name: MI) MI)

Find On: PubMed — Wikipedia — Google

CAS Number: 56518-41-3

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) 2.14 -3.54 -12.4 4 6 0 96 339.193 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 11.3 0.56 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 15 0.55 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 15 0.55 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 11.3 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

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

No pre-computed analogs available. Try a structural similarity search.