UCSF

ZINC03881421

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 21 No

Popular Name: ANDROSTA-1,4-DIENE-3,17-DIONE ANDROSTA-1,4-DIENE-3,17-DIONE

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CAS Numbers: 897-06-3 , [897-06-3]

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) 3.04 9.25 -13.13 0 2 0 34 284.399 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.69e-02 g/l DrugBank-experimental
MP 141 TCI
UniProt Database Links 3O1D_MYCS2; A85C_MYCTU; CDC48_YEAST; CPCS1_NOSS1; DNM3A_CHICK; DNM3A_HUMAN; DNM3A_MOUSE; DNM3A_RAT; DNM3B_HUMAN; DNM3B_MOUSE; DNM3L_HUMAN; DNM3L_MOUSE; DNM3L_RAT; GATA1_CLOAB; GATA2_CLOAB; GATA_ACAM1; GATA_ACIAD; GATA_ACIB3; GATA_ACIB5; GATA_ACIBC; GATA_A ChEBI
PUBCHEM_PATENT_ID EP0274147A2; US3931154; US4022769; US4071624; US4071625; US4087524; US4239681 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 952 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 120 0.46 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 120 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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