UCSF

ZINC03809416

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 23 Yes

Popular Name: CSC CSC

Find On: PubMed — Wikipedia — Google

CAS Number: 147700-11-6

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) 3.20 9.55 -11.56 0 6 0 62 330.775 2 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links AIR2_CAEBR; AIR2_CAEEL; CGL_ARATH; CLE40_ARATH; COG2_CARMA; CSCR_ECOLX; CSCR_SHIFL; CYSC1_ARATH; CYSK1_ARATH; CYSK4_ARATH; CYSKM_ARATH; CYSKP_ARATH; SAT1_ARATH; SAT3_ARATH; TIMP2_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.44 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.45 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3.6 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 54 0.44 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 54 0.44 Binding ≤ 1μM
AOFB_MOUSE Q8BW75 Monoamine Oxidase B, Mouse 100 0.43 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 70 0.44 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3.6 0.51 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 54 0.44 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 54 0.44 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 70 0.44 Binding ≤ 10μM
AOFB_MOUSE Q8BW75 Monoamine Oxidase B, Mouse 100 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 36 0.45 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
NGF-independant TRKA activation

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