UCSF

ZINC64549473

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 No

Popular Name: 4-[4-[[6-(3-quinolyl)-4-quinolyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic 4-[4-[[6-(3-quinolyl)-4-quinolyl…

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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) 6.14 14.01 -81.24 2 7 0 86 543.549 5 ↓
Hi High (pH 8-9.5) 6.14 13.57 -57.35 1 7 -1 84 542.541 5 ↓
Lo Low (pH 4.5-6) 6.14 12.1 -50.16 3 7 1 83 544.557 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 1700 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1700 0.20 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.