UCSF

ZINC03957079

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 23 Yes

Popular Name: DNC011349 DNC011349

Find On: PubMed — Wikipedia — Google

CAS Number: 5975-78-0

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) 3.55 5.85 -9.17 2 5 0 84 320.385 0 ↓
Hi High (pH 8-9.5) 3.55 6.86 -43.81 1 5 -1 87 319.377 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 90 0.43 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 90 0.43 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 38 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
HSF1 activation
HSF1-dependent transactivation
Nuclear Receptor transcription pathway
Regulation of actin dynamics for phagocytic cup formation
Sema3A PAK dependent Axon repulsion
The NLRP3 inflammasome

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