UCSF

ZINC00005871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 Yes

Popular Name: CILOMILAST CILOMILAST

Find On: PubMed — Wikipedia — Google

CAS Numbers: 153259-65-5 , [153259-65-5]

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) 3.37 10.45 -42.84 0 5 -1 82 342.415 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.55e-02 g/l DrugBank-experimental
Target PDE Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 180 0.38 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 3467 0.31 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 4500 0.30 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 6120 0.29 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 800 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1000 0.34 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 3630 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 1000 0.34 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 10 0.45 Binding ≤ 1μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 1000 0.34 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 10 0.45 Binding ≤ 1μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 180 0.38 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 10 0.45 Binding ≤ 1μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 1000 0.34 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 10 0.45 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 180 0.38 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 1000 0.34 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 10 0.45 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 1000 0.34 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 10 0.45 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 180 0.38 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 10 0.45 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 1000 0.34 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 10 0.45 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 180 0.38 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 4500 0.30 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 110 0.39 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 800 0.34 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 3467 0.31 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1000 0.34 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 3630 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
G alpha (s) signalling events

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

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