UCSF

ZINC05760036

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2006 20 No

Popular Name: BRD-A82371568-001-01-5 BRD-A82371568-001-01-5

Find On: PubMed — Wikipedia — Google

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) 0.12 -2.23 -11.01 4 8 0 119 303.681 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 897 0.42 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 50 0.51 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 3 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 230 0.46 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 12 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 640 0.43 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 897 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 640 0.43 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 897 0.42 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 50 0.51 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 12 0.55 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3 0.60 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 230 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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