Ligand profile

CHEMBL4746912

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₃H₂₉F₂N₅O

pchembl 6.41 ~389.0 nM

Mol. weight 429.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4746912
UniProt (similar protein): Q6IQ20
pchembl: 6.410 (~389.0 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.52 Da

LogP (Crippen) 3.53

H-bond donors 1

H-bond acceptors 5

TPSA 61.36 Å²

Rotatable bonds 8

Aromatic rings 2 / 4

Heavy atoms 31

Fraction sp³ C 0.52

Formula C₂₃H₂₉F₂N₅O

Drug-likeness

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

Permeability proxy High

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 61.4
−1 ≤ LogP ≤ 5 3.53

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 429.5
LogP ≤ 5 3.53
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 61.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC(F)(F)C2)n1

InChI

InChI=1S/C23H29F2N5O/c1-29(13-10-17-6-3-2-4-7-17)22-27-19(21(31)26-15-18-8-9-18)14-20(28-22)30-12-5-11-23(24,25)16-30/h2-4,6-7,14,18H,5,8-13,15-16H2,1H3,(H,26,31)

InChIKey

KYXHMZMDMOHRBX-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
Binding sites: PF12706

External resources

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

ChEMBL ChEMBL compound CHEMBL4746912 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4746912”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03461.

PDB 4

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

Ligand PDB entry

ChEMBL 35

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)