UCSF

ZINC22309175

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2008 30 Yes

Popular Name: PGP-4008 PGP-4008

Find On: PubMed — Wikipedia — Google

CAS Number: 365565-02-2

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) 4.97 11.81 -17.69 1 4 0 45 393.49 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 19 0.36 Functional ≤ 10μM
Z80232-1-O MCF7-VP (cluster #1 Of 1), Other Other 7 0.38 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 8 0.38 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 6 0.38 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.2 0.45 Functional ≤ 10μM
Z80232 Z80232 MCF7-VP 0.4 0.44 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 10.5 0.37 Functional ≤ 10μM
Z80364 Z80364 P388/ADR (Lymphoma Cells) 0.13 0.46 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 0.4 0.44 Functional ≤ 10μM

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

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