UCSF

ZINC64539482

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naph 9-(2,3-dihydro-1,4-benzodioxin-6…

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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) 5.39 10.33 -61.33 2 7 1 73 559.568 4 ↓
Hi High (pH 8-9.5) 5.39 7.43 -14.21 1 7 0 69 558.56 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 150 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66.5 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 150 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66.5 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 150 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
HSF1-dependent transactivation
mTOR signalling
PIP3 activates AKT signaling
Release of eIF4E
S6K1-mediated signalling
VEGFR2 mediated vascular permeability

Rings

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

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