UCSF

ZINC06001367

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2006 12 No

Popular Name: S-Ethyl-N-Phenyl-Isothiourea S-Ethyl-N-Phenyl-Isothiourea

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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) 2.23 4.96 -4.29 2 2 0 38 180.276 3 ↓
Mid Mid (pH 6-8) 2.36 5.53 -4.46 2 2 0 36 180.276 4 ↓
Mid Mid (pH 6-8) 2.36 4.91 -28.24 3 2 1 38 181.284 4 ↓
Mid Mid (pH 6-8) 2.36 4.97 -3.51 2 2 0 36 180.276 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.01e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 120 0.81 Binding ≤ 10μM
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 120 0.81 Binding ≤ 10μM
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 870 0.71 Binding ≤ 10μM
NOS3-3-E Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic Eukaryotes 400 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 870 0.71 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 120 0.81 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 400 0.75 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 870 0.71 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 120 0.81 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 400 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
eNOS activation
Nitric oxide stimulates guanylate cyclase
NOSIP mediated eNOS trafficking
NOSTRIN mediated eNOS trafficking
Phagosomal maturation (early endosomal stage)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
VEGFR2 mediated vascular permeability

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