UCSF

ZINC13737686

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

Popular Name: (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedio (2S)-2-[[5-[3-(2,4-diamino-6-oxo…

Find On: PubMed — Wikipedia — Google

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) -2.02 3.88 -138.28 7 12 -2 219 436.45 11 ↓
Ref Reference (pH 7) -2.02 4.52 -127.06 7 12 -2 219 436.45 11 ↓
Lo Low (pH 4.5-6) -2.02 2.59 -68.89 8 12 -1 216 437.458 11 ↓
Lo Low (pH 4.5-6) -2.02 1.86 -79.91 8 12 -1 216 437.458 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 2060 0.27 Binding ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 1600 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PUR2_HUMAN P22102 GAR Transformylase, Human 2060 0.27 Binding ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 1600 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

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

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