UCSF

ZINC00331902

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Benzimidazole Benzimidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 157198-80-6 , 3752-24-7 , 51-17-2 , [51-17-2]

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) 1.43 4.16 -8.41 1 2 0 29 118.139 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.70e+01 g/l DrugBank-experimental
MP 169 - 171 Enamine Building Blocks
MP 169...171 Enamine Building Blocks
Melting_Point 170-174? Alfa-Aesar
Melting_Point 170-174° Alfa-Aesar
Mp [°C] 171 - 174 Acros Organics
MP 173 TCI
Boiling_Point 360? Alfa-Aesar
Boiling_Point 360° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
BP [°C] >360 Acros Organics
UniProt Database Links CDK9_HUMAN; IGF1R_BOVIN; IGF1R_HUMAN; IGF1R_MOUSE; IGF1R_PIG; IGF1R_RAT ChEBI
PUBCHEM_PATENT_ID EP0000538A1; EP0000574A1; EP0000947A1; EP0001312A1; EP0002030A1; EP0004529A2; EP0004904A1; EP0005153A1; EP0005465A1; EP0005600A1; EP0005652A2; EP0006493A1; EP0007010A1; EP0007514A1; EP0008047A1; EP0008058A1; EP0008391A1; EP0008438A1; EP0009095A1; EP000933 IBM Patent Data
PUBCHEM_PATENT_ID EP0511826A2; EP0511826B1; EP0610553A1; EP0699390A2; EP0699390A3; EP0699390B1; EP0934293A1; US5272128; US5500405; US5514690; US5693590; US5883044; WO1998004537A1 IBM Patent Data
Patent Database Links EP0795328; EP0805188; EP0818454; EP0882718; EP0937722; EP0943615; EP0974589; EP0985662; EP0989123; EP0992240; EP0998944; EP1020452; EP1020462; EP1055668; EP1055672; EP1064966; EP1069113; EP1072576; EP1072601; EP1085019; EP1106605; EP1113329; EP1115028; EP ChEBI
PUBCHEM_PATENT_ID EP0934293A1; US5948786; WO1998004537A1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
PUBCHEM_PATENT_ID US5026642 IBM Patent Data
PUBCHEM_PATENT_ID WO1992002491A1 IBM Patent Data
Patent Database Links WO2005074929 ChEBI
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 42 1.15 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 8 1.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 42 1.15 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 8 1.26 Functional ≤ 10μM

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

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