UCSF

ZINC03781835

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 Yes

Popular Name: BRL-61063 BRL-61063

Find On: PubMed — Wikipedia — Google

CAS Number: 132210-43-6

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) 1.54 8.02 -13.12 3 7 0 99 275.312 4 ↓

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 170 0.47 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.40 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.40 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.40 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 170 0.47 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 6 0.58 Binding ≤ 1μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 6 0.58 Binding ≤ 1μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 6 0.58 Binding ≤ 1μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 6 0.58 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 170 0.47 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 6 0.58 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 1900 0.40 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 1900 0.40 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 6 0.58 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 1900 0.40 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 6 0.58 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 1900 0.40 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 6 0.58 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 7500 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
DARPP-32 events
G alpha (i) signalling events
G alpha (s) signalling events

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