UCSF

ZINC00004982

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: Rolipram Rolipram

Find On: PubMed — Wikipedia — Google

CAS Numbers: 61413-54-5 , 85416-73-5 , 85416-75-7 , [85416-75-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.67 5.43 -11.26 1 4 0 48 275.348 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 132 °C Fluorochem
ALOGPS_SOLUBILITY 6.72e-02 g/l DrugBank-experimental
Purity >98% Fluorochem
Indications anti-inflammatory KeyOrganics Bioactives
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP013047r NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100329 NIH Clinical Collection via PubChem
Target PDE Selleck Chemicals
UniProt Database Links PDE10_RAT; PDE4A_HUMAN; PDE4A_MOUSE; PDE4A_RAT; PDE4B_HUMAN; PDE4B_RAT; PDE4C_HUMAN; PDE4C_MOUSE; PDE4C_RAT; PDE4D_HUMAN; PDE4D_MOUSE; PDE4D_RAT; PDE7A_RAT; PDE7B_HUMAN; PDE7B_MOUSE; PDE8A_HUMAN; PDE8A_MOUSE; PDE8B_HUMAN ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP013047r NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100329 NIH Clinical Collection via PubChem
Therapy Selective cAMP-dependent phosphodiesterase (Type IV) cAMP-dependent inhibitor SMDC Iconix
therap tranquilizer MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 3690 0.38 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 622 0.43 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.43 Binding ≤ 10μM
Q8VBU5-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 625 0.43 Functional ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.36 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 150 0.48 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 7 0.57 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 880 0.42 Functional ≤ 10μM
Z100489-1-O Eosinophils (Eosinophils) (cluster #1 Of 1), Other Other 6500 0.36 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 340 0.45 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 660 0.43 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.59 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 40 0.52 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 1230 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 150 0.48 Binding ≤ 1μM
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 800 0.43 Binding ≤ 1μM
PDE4A_MOUSE O89084 Phosphodiesterase 4A, Mouse 4 0.59 Binding ≤ 1μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 100 0.49 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 0.1 0.70 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 162 0.48 Binding ≤ 1μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 0.1 0.70 Binding ≤ 1μM
Q8VBU5_MOUSE Q8VBU5 Phosphodiesterase 4B, Mouse 4 0.59 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 231 0.46 Binding ≤ 1μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 0.1 0.70 Binding ≤ 1μM
PDE4C_MOUSE Q3UEI1 Phosphodiesterase 4C, Mouse 4 0.59 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 1.6 0.62 Binding ≤ 1μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 0.1 0.70 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 622 0.43 Binding ≤ 1μM
PDE4D_MOUSE Q01063 Phosphodiesterase 4D, Mouse 4 0.59 Binding ≤ 1μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 720 0.43 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 2 0.61 Binding ≤ 1μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 150 0.48 Binding ≤ 10μM
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 800 0.43 Binding ≤ 10μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 100 0.49 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 0.1 0.70 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 1600 0.41 Binding ≤ 10μM
PDE4A_MOUSE O89084 Phosphodiesterase 4A, Mouse 4 0.59 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 1600 0.41 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 0.1 0.70 Binding ≤ 10μM
Q8VBU5_MOUSE Q8VBU5 Phosphodiesterase 4B, Mouse 4 0.59 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 1600 0.41 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 0.1 0.70 Binding ≤ 10μM
PDE4C_MOUSE Q3UEI1 Phosphodiesterase 4C, Mouse 4 0.59 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 1600 0.41 Binding ≤ 10μM
PDE4D_MOUSE Q01063 Phosphodiesterase 4D, Mouse 4 0.59 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 0.1 0.70 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 720 0.43 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2 0.61 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 160 0.48 Functional ≤ 10μM
Z100489 Z100489 Eosinophils (Eosinophils) 3000 0.39 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 225 0.47 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 4 0.59 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 160 0.48 Functional ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 625 0.43 Functional ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 1100 0.42 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 250 0.46 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 1100 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
DARPP-32 events
G alpha (s) signalling events

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