UCSF

ZINC00158608

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 13 Yes

Popular Name: Isoquinoline-3-carboxylic acid Isoquinoline-3-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 203626-75-9 , 207399-25-5 , 6624-49-3 , 942-75-6 , [207399-25-5] , [6624-49-3]

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) 2.08 -0.03 -58.57 0 3 -1 53 172.163 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 166-168? Alfa-Aesar
Melting_Point 166-168° Alfa-Aesar
MP 167 TCI
Purity 97% Matrix Scientific
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US6069253; US6093847 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 949 0.65 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 1320 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1320.15 0.63 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 948.52 0.65 Functional ≤ 10μM

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