UCSF

ZINC64549369

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 46 No

Popular Name: 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)-4H-pyrimido[5,4- 3-methyl-1-[4-(4-propanoylpipera…

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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) 6.42 15.35 -18.04 0 8 0 73 624.667 5 ↓
Mid Mid (pH 6-8) 6.42 15.77 -53.93 1 8 1 74 625.675 5 ↓

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 100 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 287 0.20 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.21 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 287 0.20 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.21 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.