UCSF

ZINC02043206

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 18 Yes

Popular Name: H-8 (hydrochloride) H-8 (hydrochloride)

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CAS Numbers: 113276-94-1 , 84478-11-5

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) 0.86 1.32 -50.48 3 5 1 76 266.346 5 ↓
Hi High (pH 8-9.5) 0.86 -0.13 -11.65 2 5 0 71 265.338 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.14e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.49 Binding ≤ 10μM
KGP2-1-E CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.49 Binding ≤ 10μM
Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 480 0.49 Binding ≤ 1μM
KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 480 0.49 Binding ≤ 1μM
Q95J97_RABIT Q95J97 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Rabit 1200 0.46 Binding ≤ 10μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 480 0.49 Binding ≤ 10μM
KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 480 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ pathway
cGMP effects
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

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