UCSF

ZINC01532387

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 9 No

Popular Name: 4,5-dihydroxy-2,3-pentanedione 4,5-dihydroxy-2,3-pentanedione

Find On: PubMed — Wikipedia — Google

CAS Numbers: 142937-55-1 , 50407-27-7 , 710324-30-4

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) -2.25 -2.51 -6.72 2 4 0 75 132.115 3 ↓
Ref Reference (pH 7) -2.25 -2.5 -6.66 2 4 0 75 132.115 3 ↓
Hi High (pH 8-9.5) -2.25 -1.82 -54.62 1 4 -1 77 131.107 3 ↓
Hi High (pH 8-9.5) -2.25 -1.75 -51.98 1 4 -1 77 131.107 3 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links LSRG_ECO57; LSRG_ECODH; LSRG_ECOHS; LSRG_ECOLC; LSRG_ECOLI; LSRG_ECOSM; LSRG_ENT38; LSRG_KLEP7; LSRG_PHOLL; LSRG_SALCH; LSRG_SALPA; LSRG_SALPB; LSRG_SALTI; LSRG_SALTY; LSRG_SHIF8; LSRG_SHIFL; LSRG_YERE8; LSRG_YERP3; LSRG_YERPA; LSRG_YERPB; LSRG_YERPE; LSR ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUXP-2-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #2 Of 2), Bacterial Bacteria 150 1.06 Functional ≤ 10μM
Z102138-1-O Vibrio Harveyi (cluster #1 Of 1), Other Other 2600 0.87 Functional ≤ 10μM
Z102138-1-O Vibrio Harveyi (cluster #1 Of 1), Other Other 3300 0.85 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LUXP_VIBHA P54300 Autoinducer 2-binding Periplasmic Protein LuxP, Vibha 150 1.06 Functional ≤ 10μM
Z102138 Z102138 Vibrio Harveyi 2600 0.87 Functional ≤ 10μM

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

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