UCSF

ZINC00044953

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 Yes

Popular Name: COUMARIN 7 COUMARIN 7

Find On: PubMed — Wikipedia — Google

CAS Numbers: 27425-55-4 , [12239-58-6] , [27425-55-4]

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) 4.38 10.75 -12.39 1 5 0 62 333.391 4 ↓
Lo Low (pH 4.5-6) 4.38 11.2 -30.59 2 5 1 63 334.399 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0814109A1; US6025113 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 9300 0.28 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9600 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 9600 0.28 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 9300 0.28 Functional ≤ 10μM

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

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