UCSF

ZINC29043230

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 41 No

Popular Name: 3,4,6-trihydroxy-1-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-8-[(2R,3S)-3,5,7-trihydroxychroman-2-yl]be 3,4,6-trihydroxy-1-[(2R,3R)-3,5,…

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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) 2.35 -6.33 -51.46 9 12 0 224 564.499 2 ↓
Hi High (pH 8-9.5) 2.35 -6.32 -81.57 8 12 -1 220 563.491 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 692 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 691.830971 0.21 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 691.830971 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

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