UCSF

ZINC03777403

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 No

Popular Name: delphinidin delphinidin

Find On: PubMed — Wikipedia — Google

CAS Number: 528-53-0

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) -1.04 -4.73 -39.83 6 7 1 133 303.246 1 ↓
Hi High (pH 8-9.5) -1.04 -3.95 -37.05 5 7 0 135 302.238 1 ↓
Hi High (pH 8-9.5) -1.04 -3.95 -43.36 5 7 0 135 302.238 1 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 3AT_PERFR; 3MAT_DAHPI; 5GT_GENTR; 5MAT1_SALSN; ANGT_GENTR; FAOMT_VITVI; IH5GT_IRIHO; UFOG_VITVI; UGAT_BELPE ChEBI
Target Caspase-3(P42574)&Prostaglandin G/H synthase 2(P35354)&Transcription factor p65(Q04206)&Transcription factor AP-1(P05412)&Aldose reductase(P15121)&Cytochrome P450 3A4(P08684)&Glutathione S-transferase P(P09211)&Hyaluronan synthase 2(Q92819)&Cyclin-depende Herbal Ingredients Targets
Patent Database Links EP1681297; EP1683805; EP1787624; EP1808169; EP1882473; US2006240077; US2007189997; US2007191330; WO2007130882 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LGUL_HUMAN Q04760 Glyoxalase I, Human 1900 0.36 Binding ≤ 10μM

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