UCSF

ZINC11616925

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2008 35 Yes

Popular Name: Pralatrexate Pralatrexate

Find On: PubMed — Wikipedia — Google

CAS Number: 146464-95-1

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) -0.79 -5.17 -123.54 5 12 -2 213 475.465 10 ↓
Mid Mid (pH 6-8) -0.79 -4.95 -128.49 6 12 -1 214 476.473 10 ↓
Mid Mid (pH 6-8) -0.79 -4.96 -138.36 6 12 -1 214 476.473 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.78e-02 g/l DrugBank-approved
Target DHFR Selleck Chemicals
UniProt Database Links PDX1_HUMAN; PDX1_NEUCR; PDX1_XENLA; PUTX_PSEPU; SPOP_MOUSE; TB10A_HUMAN; TB10A_MOUSE ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 450 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 0.1 0.40 Binding ≤ 1μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 0.1 0.40 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 2 0.35 Functional ≤ 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% )