Ligand profile

CHEMBL3735121

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog UniProt P0A0K8 Formula C₂₄H₂₅N₇O₃

pchembl 7.82 ~15.1 nM

Mol. weight 459.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3735121
UniProt (similar protein): P0A0K8
pchembl: 7.820 (~15.1 nM)
Target protein: KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.51 Da

LogP (Crippen) 3.73

H-bond donors 3

H-bond acceptors 7

TPSA 134.92 Å²

Rotatable bonds 8

Aromatic rings 4 / 4

Heavy atoms 34

Fraction sp³ C 0.25

Formula C₂₄H₂₅N₇O₃

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 134.9
−1 ≤ LogP ≤ 5 3.73

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 459.5
LogP ≤ 5 3.73
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 134.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12

InChI

InChI=1S/C24H25N7O3/c1-3-26-24(34)30-19-14-31(23-28-11-15(2)18(29-23)7-4-8-21(32)33)20-10-17(13-27-22(19)20)16-6-5-9-25-12-16/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,30,34)

InChIKey

IFTTUGFCNSYYPC-UHFFFAOYSA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF02518

External resources

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

ChEMBL ChEMBL compound CHEMBL3735121 →
UniProt UniProt P0A0K8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3735121”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00051.

PDB 88

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)