UCSF

ZINC43202512

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 32 Yes

Popular Name: N-[6-[6-Chloro-5-[[(4-methoxyphenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide N-[6-[6-Chloro-5-[[(4-methoxyphe…

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CAS Number: 1112980-87-6

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) 4.18 5.88 -54.66 1 8 -1 112 487.97 6 ↓
Lo Low (pH 4.5-6) 4.18 5.88 -20.98 2 8 0 110 488.978 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 2.1 0.38 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1 0.39 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 5 0.36 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 2.1 0.38 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1 0.39 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 5 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
Costimulation by the CD28 family
CTLA4 inhibitory signaling
DAP12 signaling
deactivation of the beta-catenin transactivating complex
Downregulation of ERBB2:ERBB3 signaling
Downstream signal transduction
Downstream TCR signaling
eNOS activation
G alpha (12/13) signalling events
G alpha (q) signalling events
G beta:gamma signalling through PI3Kgamma
GAB1 signalosome
GPVI-mediated activation cascade
HSF1-dependent transactivation
Integrin alphaIIb beta3 signaling
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
KSRP destabilizes mRNA
mTOR signalling
Negative regulation of the PI3K/AKT network
Nephrin interactions
PI-3K cascade
PI3K Cascade
PI3K events in ERBB2 signaling
PI3K events in ERBB4 signaling
PI3K/AKT activation
PIP3 activates AKT signaling
Regulation of signaling by CBL
Release of eIF4E
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
S6K1-mediated signalling
Signaling by constitutively active EGFR
Signaling by FGFR mutants
Signaling by FGFR1 fusion mutants
Signaling by SCF-KIT
Synthesis of PIPs at the plasma membrane
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
Tie2 Signaling
Translocation of GLUT4 to the plasma membrane
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability

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

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