UCSF

ZINC01590754

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: 3-Hydroxybenzamide 3-Hydroxybenzamide

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CAS Numbers: 618-49-5 , [618-49-5]

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) 0.25 -1.58 -11.05 3 3 0 63 137.138 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 163 - 165 Enamine Building Blocks
MP 163...165 Enamine Building Blocks
MP 167-170o C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
SOLUBILITY Soluble in Chloroform:methanol (1:1) Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8000 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 8000 0.71 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 9100 0.71 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.