UCSF

ZINC13454194

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 12 No

Popular Name: 7-Nitro-1H-indazole 7-Nitro-1H-indazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2942-42-9 , 909091-71-0 , [2942-42-9]

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) 1.54 3.93 -11.35 1 5 0 75 163.136 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 175 - 182 Enamine Building Blocks
MP 177 - 179 Enamine Building Blocks
MP 177-179° Matrix Scientific
MP 177...179 Enamine Building Blocks
Melting_Point 184-189? Alfa-Aesar
Melting_Point 184-189° Alfa-Aesar
MP 186 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >95% Matrix Scientific
Purity >98% Fluorochem
PUBCHEM_PATENT_ID EP0674627A1; EP0750906A1; EP0761204A1; EP0761204B1; EP0765668A1; EP0765668B1; EP0776886A1; EP0859591A1; EP0902027A1; EP0906752A1; EP0983334A1; EP1011656A2; EP1014980A1; EP1059912A2; US3988347; US4096333; US5298372; US5441982; US5453514; US5457009; US54591 IBM Patent Data
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : N7778 NIH Clinical Collection via PubChem
therap NO synthetase inhibitor MicroSource Spectrum
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: N7778 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-5-E Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic Eukaryotes 800 0.71 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 5800 0.61 Binding ≤ 10μM
NOS3-6-E Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic Eukaryotes 2500 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 110 0.81 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 710 0.72 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 5800 0.61 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 110 0.81 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 2500 0.65 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 1890 0.67 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% )