UCSF

ZINC36332095

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 41 No

Popular Name: ethyl ethyl

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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) 2.89 12.65 -106.47 4 13 2 138 587.703 11 ↓
Hi High (pH 8-9.5) 2.89 11.34 -36.93 3 13 1 134 586.695 11 ↓
Hi High (pH 8-9.5) 2.89 11.09 -16.96 2 13 0 132 585.687 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 5000 0.18 Binding ≤ 10μM
PDE7A_RAT O08593 Phosphodiesterase 7A, Rat 5000 0.18 Binding ≤ 10μM
PDE7B_HUMAN Q9NP56 Phosphodiesterase 7B, Human 5000 0.18 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events

Rings

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

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