UCSF

ZINC04026334

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 21 No

Popular Name: 10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 10,13-dimethyl-2,3,4,7,8,9,11,12…

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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) 3.43 -3.02 -3.61 2 2 0 40 290.447 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0424954A1; EP0424954B1; EP0496846A1; EP0496846B1; EP0591311A1; EP0591311B1; EP0637203A1; US3963707; US4003794; US4197286; US4874696; US4898694; US5120720; US5362720; US5387583; US5472854; US5541172; US5545634; US5567695; US5629303; US5661141; US5753639 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 212 0.44 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 212 0.44 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 210 0.45 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.53 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 212 0.44 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 210 0.45 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.53 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 26 0.51 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 6 0.55 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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