UCSF

ZINC01359452

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 24 Yes

Popular Name: 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine 1-(thiophen-2-ylacetyl)-4-(3-thi…

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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) 3.26 -2.08 -15.39 0 5 0 59 359.476 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.25e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ETHR-1-B HTH-type Transcriptional Regulator EthR (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ETHR_MYCTU P96222 HTH-type Transcriptional Regulator EthR, Myctu 500 0.37 Binding ≤ 1μM
ETHR_MYCTU P96222 HTH-type Transcriptional Regulator EthR, Myctu 500 0.37 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.