UCSF

ZINC01489460

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 28 Yes

Popular Name: DNC008172 DNC008172

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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) 0.10 -2.7 -41.18 4 7 1 109 383.382 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.78e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
NOS1-1-E Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 900 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 100 0.35 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 0.30 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1000 0.30 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.35 Binding ≤ 10μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 0.30 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1000 0.30 Binding ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 900 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)
Voltage gated Potassium channels

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