UCSF

ZINC12358639

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 10 No

Popular Name: Cupferron Cupferron

Find On: PubMed — Wikipedia — Google

CAS Numbers: 135-20-6 , 148-97-0 , 15305-07-4 , Cupferron , [135-20-6]

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) 1.52 2.76 -4.65 1 4 0 53 138.126 2 ↓
Mid Mid (pH 6-8) 1.52 3.83 -51.48 0 4 -1 56 137.118 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 154? dec. Alfa-Aesar
Melting_Point 154° dec. Alfa-Aesar
MP 164 TCI
Purity 95% Fluorochem
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation; H301: Toxic if swallowed; H351: Suspected of causing cancer Acros Organics
P phrase P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective glov Acros Organics
R phrase R25: Toxic if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect. Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 2670 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MANR_PSEPU P11444 Mandelate Racemase, Psepu 2670 0.78 Binding ≤ 10μM

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

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