UCSF

ZINC03951312

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 13 Yes

Popular Name: 1400W 1400W

Find On: PubMed — Wikipedia — Google

CAS Number: 214358-33-5

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) 0.71 2.16 -90.15 6 3 2 65 179.267 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 215 - 220 °C Fluorochem
ALOGPS_SOLUBILITY 7.24e-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 7300 0.55 Binding ≤ 10μM
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6100 0.56 Functional ≤ 10μM
Z80301-1-O N9 (cluster #1 Of 2), Other Other 6300 0.56 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 3780 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 330 0.70 Binding ≤ 1μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 330 0.70 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 330 0.70 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 330 0.70 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 7300 0.55 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 7300 0.55 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 2200 0.61 Functional ≤ 10μM
Z80301 Z80301 N9 3600 0.59 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 1500 0.63 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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

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