UCSF

ZINC16052277

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2008 32 No

Popular Name: DOXYCYCLINE HYDROCHLORIDE DOXYCYCLINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 100929-47-3 , 10592-13-9 , 17086-28-1 , 17086-28-1, 564-25-0 [anhydrous] , 24390-14-5 , 564-25-0 , 86386-73-4 , [24390-14-5] , [564-25-0]

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) -0.43 0.98 -89.55 6 10 -1 188 443.432 2 ↓
Ref Reference (pH 7) -0.56 -4.34 -53.29 6 10 -1 185 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -2.24 -69.99 6 10 -1 184 443.432 1 ↓
Hi High (pH 8-9.5) -0.87 1.58 -169.04 5 10 -2 191 442.424 2 ↓
Hi High (pH 8-9.5) -1.16 -1.12 -156.22 5 10 -2 187 442.424 1 ↓
Hi High (pH 8-9.5) -1.61 -2.19 -69.73 6 10 -1 184 443.432 1 ↓
Mid Mid (pH 6-8) -0.87 -2.25 -57.18 6 10 -1 184 443.432 2 ↓
Mid Mid (pH 6-8) -0.43 -0.95 -119.1 5 10 -2 187 442.424 2 ↓
Mid Mid (pH 6-8) -0.87 -1.14 -138.65 5 10 -2 187 442.424 2 ↓
Mid Mid (pH 6-8) -0.87 0.98 -115.98 6 10 -1 188 443.432 2 ↓
Mid Mid (pH 6-8) -0.43 1.01 -116.14 6 10 -1 188 443.432 2 ↓
Mid Mid (pH 6-8) -0.87 -0.29 -56.08 7 10 0 186 444.44 2 ↓
Mid Mid (pH 6-8) -0.43 -1.12 -136.18 5 10 -2 187 442.424 2 ↓
Mid Mid (pH 6-8) -1.61 -1.34 -55.02 8 10 1 183 445.448 1 ↓
Lo Low (pH 4.5-6) -0.56 -2.33 -53.6 7 10 0 187 444.44 2 ↓
Lo Low (pH 4.5-6) -0.43 -0.11 -48.39 7 10 0 186 444.44 2 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antibacterial SMDC Iconix
Indications antibiotic KeyOrganics Bioactives
Purity BP2000 APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 9200 0.22 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 760 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 9200 0.22 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 1950 0.25 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.23 Functional ≤ 10μM

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