UCSF

ZINC08214665

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 38 No

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

CAS Number: 466-06-8

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) 2.72 -5.98 -17.85 4 8 0 129 530.658 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0013262A2; EP0013263A2; EP0197571A2; EP0197571B1; EP0442744A2; EP0442744A3; EP0493513B1; EP0512050A1; EP0512050B1; EP0578052A1; EP0578052B1; EP0620828A1; EP0636634A1; EP0636634B1; EP0665009A1; EP0665009B1; EP0737066A1; EP0828497A1; EP0828497B1; EP094173 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 550 0.23 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 60 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 60 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 550 0.23 Functional ≤ 10μM

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