UCSF

ZINC03940885

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 24 Yes

Popular Name: (R,R)-THC (R,R)-THC

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CAS Numbers: 138090-06-9 , 138090-06-9; 221368-54-3 , 221368-54-3

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) 4.98 7.81 -6.37 2 2 0 40 320.432 2 ↓

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 3 0.50 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3 0.50 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3 0.50 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3 0.50 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3 0.50 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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