UCSF

ZINC42833153

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 24 Yes

Popular Name: 7-(1H-tetrazol-5-ylmethyl)-6H-indolo[1,2-a]quinazolin-5-one 7-(1H-tetrazol-5-ylmethyl)-6H-in…

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) 3.15 5.02 -121.59 0 7 -2 93 314.308 2 ↓
Lo Low (pH 4.5-6) 3.15 4.25 -13.93 2 7 0 92 316.324 2 ↓
Lo Low (pH 4.5-6) 3.15 5.01 -57.46 1 7 -1 95 315.316 2 ↓
Lo Low (pH 4.5-6) 3.15 4.26 -53.43 1 7 -1 90 315.316 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 12 0.46 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 12 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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

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