UCSF

ZINC01529614

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 16 No

Popular Name: 9,10-Phenanthrenequinone 9,10-Phenanthrenequinone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 84-11-7 , 84-12-8 , [84-11-7] , [84-12-8]

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) 2.78 7.58 -11.46 0 2 0 34 208.216 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 201 - 211 Acros Organics
mp 206 MolMall (formerly Molecular Diversity Preservation International)
Melting_Point 207-212? Alfa-Aesar
Melting_Point 207-212° Alfa-Aesar
MP 210 TCI
BP [°C] 360 Acros Organics
Purity 95% Fluorochem
Purity 98% Fluorochem
Boiling_Point >360? Alfa-Aesar
Boiling_Point >360° Alfa-Aesar
UniProt Database Links AK1C3_HUMAN; AK1C3_PONAB; AKCL2_HUMAN; AKRC8_ARATH; AKRC9_ARATH; CBR4_BOVIN; CBR4_DANRE; CBR4_HUMAN; CBR4_MOUSE; CBR4_RAT; CBR4_XENLA; CBR4_XENTR; PGFS_LEIMA; PGFS_TRYBB; PGFS_TRYCC; QOR_CAVPO; QOR_HUMAN; QOR_LAMGU; QOR_MOUSE; QOR_PIG; QOR_PONAB; QOR_RAT ChEBI
Patent Database Links EP1754514; US2002082315; US2003207812; US2007270374 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 190 0.59 Binding ≤ 10μM
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 1400 0.51 Binding ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 300 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2.5 0.75 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 190 0.59 Binding ≤ 1μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 700 0.54 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2.5 0.75 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 190 0.59 Binding ≤ 10μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 1400 0.51 Binding ≤ 10μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 3100 0.48 Binding ≤ 10μM
Z81338 Z81338 T-cells 300 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Other semaphorin interactions
Phosphorylation of CD3 and TCR zeta chains
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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

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