UCSF

ZINC00901405

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 12 No

Popular Name: 1,4-Naphthoquinone 1,4-Naphthoquinone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 130-15-4 , [130-15-4]

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) 1.67 5.04 -6.65 0 2 0 34 158.156 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 120-124? Alfa-Aesar
Melting_Point 120-124° Alfa-Aesar
MP 122 - 124 Enamine Building Blocks
MP 122...124 Enamine Building Blocks
MP 125 TCI
Mp [°C] 128.5 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Fluorochem
UniProt Database Links AK1A1_HUMAN; ESS1_YEAST; FPOA_METMA; FPOB_METMA; FPOC_METMA; FPOD_METMA; FPOF_METMA; FPOH_METMA; FPOI_METMA; FPOJ_METMA; FPOK_METMA; FPOL_METMA; FPOM_METMA; FPON_METMA; FPOO_METMA; MENG_ARATH; NBOR_ARTNI; PGT1_LITER; PGT2_LITER; QORX_HUMAN; QOR_CAVPO; QOR ChEBI
therap antibacterial, antineoplastic MicroSource Spectrum
Patent Database Links EP1754514; EP1946752; US2003044885; US2007219257 ChEBI
H phrase H330: Fatal if inhaled Acros Organics
H phrase H330: Fatal if inhaled; H317: May cause an allergic skin reaction; H311: Toxic in contact with skin; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H301: Toxic if swallowed; H400: Very toxic to a Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P310: Immediately call a POISON CENTER Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R26: Very toxic by inhalation.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact.; R50: Very toxic to aquatic organisms. Acros Organics
S phrase S24: Avoid contact with skin. Acros Organics
S phrase S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves Acros Organics
Hazard T+: Very toxic Acros Organics
Hazard T+: Very toxic; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8450 0.59 Binding ≤ 10μM
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.70 Binding ≤ 10μM
MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.75 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.65 Binding ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 127 0.80 Functional ≤ 10μM
Z81034-10-O A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other Other 2300 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 380 0.75 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 990 0.70 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 380 0.75 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 2760 0.65 Binding ≤ 10μM
DUS1_MOUSE P28563 Dual Specificity Protein Phosphatase 1, Mouse 8450 0.59 Binding ≤ 10μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 990 0.70 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 2300 0.66 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 127 0.80 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
ERK1 activation
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR
Tryptophan catabolism
Uptake and function of anthrax toxins

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

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