UCSF

ZINC00152996

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 9 Yes

Popular Name: benzamide benzamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 1122-56-1 , 55-21-0

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.76 1.27 -8.69 2 2 0 43 121.139 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.468 Bitter DB
Mp [°C] 125 - 129 Acros Organics
Melting_Point 125-129? Alfa-Aesar
Melting_Point 125-129° Alfa-Aesar
MP 127 - 130 Enamine Building Blocks
MP 127...130 Enamine Building Blocks
MP 128 TCI
BP [°C] 228 Acros Organics
Boiling_Point 288? Alfa-Aesar
Boiling_Point 288° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Patent Database Links EP0847992; EP0994108; EP1106177; EP1142868; EP1177796; EP1195375; EP1253145; EP1323709; EP1348692; EP1413580; EP1422218; EP1609776; EP1632477; EP1719508; EP1719543; EP1731512; EP1757596; EP1777225; EP1785417; EP1806149; EP1839648; EP1862451; EP1882686; EP ChEBI
H phrase H341: Suspected of causing genetic defects Acros Organics
H phrase H341: Suspected of causing genetic defects; H302: Harmful if swallowed Acros Organics
UniProt Database Links MANHY_PSEPU; TL5A_TACTR; TL5B_TACTR ChEBI
P phrase P280: Wear protective gloves/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P260: Do not breathe dust/fume/gas/mist/vapors/spray Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R68: Possible risks of irreversible effects. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

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 5400 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 5400 0.82 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.