Ligand profile

CHEMBL2047122

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₆H₂₉FN₂O₇

pchembl 7.20 ~63.1 nM

Mol. weight 500.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2047122
UniProt (similar protein): Q16572
pchembl: 7.200 (~63.1 nM)
Target protein: KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 500.52 Da

LogP (Crippen) 2.15

H-bond donors 3

H-bond acceptors 6

TPSA 135.45 Å²

Rotatable bonds 4

Aromatic rings 2 / 4

Heavy atoms 36

Fraction sp³ C 0.38

Formula C₂₆H₂₉FN₂O₇

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 135.4
−1 ≤ LogP ≤ 5 2.15

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 500.5
LogP ≤ 5 2.15
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 135.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1

InChI

InChI=1S/C24H27FN2O3.C2H2O4/c25-20-8-6-17(7-9-20)23(29)18-10-13-26(14-11-18)21-16-27(15-12-22(21)28)24(30)19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,18,21-22,28H,10-16H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1

InChIKey

LTQTZBIQEOEKKY-HLUKFBSCSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF07690

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL2047122 →
UniProt UniProt Q16572 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2047122”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_07673.

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)