UCSF

ZINC13586321

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 18 Yes

Popular Name: 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL 4-(6-HYDROXY-1H-INDAZOL-3-YL)BEN…

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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) 2.02 -1.68 -10.2 4 5 0 89 242.234 1 ↓
Hi High (pH 8-9.5) 2.02 -0.91 -51.34 3 5 -1 92 241.226 1 ↓
Hi High (pH 8-9.5) 2.02 -1.01 -44.28 3 5 -1 92 241.226 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.93e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 48 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 298 0.51 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 298 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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