UCSF

ZINC26938794

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 32 Yes

Popular Name: N-cyclohexyl-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin- N-cyclohexyl-N-[2-hydroxy-1-(hyd…

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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) 1.06 4.75 -20.82 3 9 0 115 444.532 9 ↓
Lo Low (pH 4.5-6) -2.97 5.07 -46.2 4 9 1 114 445.54 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.35 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 12 0.35 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 12 0.35 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 12 0.35 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 12 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events
PDE3B signalling

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