UCSF

ZINC12341568

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 1st, 2008 10 No

Popular Name: 2-Mercaptobenzimidazole 2-Mercaptobenzimidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 134469-07-1 , 53988-10-6 , 583-39-1 , 99-88-7 , [134469-07-1] , [3030-80-6] , [3030-82-6] , [583-39-1]

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) 1.42 4.15 -12.2 2 2 0 32 150.206 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 300-305° Matrix Scientific
mp 301 - 305 MolMall (formerly Molecular Diversity Preservation International)
MP 301...305 Enamine Building Blocks
Melting_Point 305-310? Alfa-Aesar
Melting_Point 305-310° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 97% APIChem
PUBCHEM_PATENT_ID EP0006493A1; EP0007514A1; EP0019435A2; EP0028764A1; EP0040506A2; EP0071488A1; EP0121935A2; EP0138465A2; EP0140353A2; EP0152889A2; EP0174135A2; EP0174135B2; EP0186091A1; EP0187343A2; EP0188752A2; EP0230100A2; EP0230100B1; EP0279381A2; EP0281691A2; EP029191 IBM Patent Data
PUBCHEM_PATENT_ID EP0869791A1; US6130234; WO1997023214A1 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Refrigerate/Stench/Stored under Argon Matrix Scientific
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful 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 133 0.96 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 40 1.04 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 133 0.96 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 40 1.04 Functional ≤ 10μM

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

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