UCSF

ZINC03612862

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 26 Yes

Popular Name: Iclaprim Iclaprim

Find On: PubMed — Wikipedia — Google

CAS Number: 192314-93-5

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) 2.39 -2.65 -13.66 4 7 0 105 354.41 5 ↓
Mid Mid (pH 6-8) 2.39 -2.46 -41.86 5 7 1 106 355.418 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.42e-01 g/l DrugBank-experimental

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 8 0.44 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 7 0.44 Binding ≤ 1μM
DYR_STAAU P0A017 Dihydrofolate Reductase, Staau 2.9 0.46 Binding ≤ 1μM
DYR_STAAU P0A017 Dihydrofolate Reductase, Staau 2.9 0.46 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 2400 0.30 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.