UCSF

ZINC29043612

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 34 Yes

Popular Name: N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide N-(2-(3-(Piperazin-1-ylmethyl)im…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1001645-58-4 , 925434-55-5 , [1001645-58-4] , [925434-55-5]

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) 2.93 8.12 -58.41 3 8 1 92 470.582 5 ↓
Hi High (pH 8-9.5) 0.59 3.63 -91.33 9 9 2 152 424.484 4 ↓

Vendor Notes

Note Type Comments Provided By
Target Sirtuin Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 8020 0.21 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 6280 0.21 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2830 0.23 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 2470 0.23 Binding ≤ 10μM
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.28 Binding ≤ 10μM
SIRT2-3-E NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 160 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 160 0.28 Binding ≤ 1μM
SIRT2_HUMAN Q8IXJ6 NAD-dependent Deacetylase Sirtuin 2, Human 160 0.28 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 2830 0.23 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 8020 0.21 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 6280 0.21 Binding ≤ 10μM
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 160 0.28 Binding ≤ 10μM
SIRT2_HUMAN Q8IXJ6 NAD-dependent Deacetylase Sirtuin 2, Human 160 0.28 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2470 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events
Muscarinic acetylcholine receptors
Na+/Cl- dependent neurotransmitter transporters
Regulation of HSF1-mediated heat shock response
SIRT1 negatively regulates rRNA Expression

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

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