Ligand profile

CHEMBL4752937

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₇H₃₃N₅O

pchembl 6.81 ~154.9 nM

Mol. weight 443.60 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4752937
UniProt (similar protein): Q6IQ20
pchembl: 6.810 (~154.9 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.60 Da

LogP (Crippen) 3.97

H-bond donors 1

H-bond acceptors 5

TPSA 61.36 Å²

Rotatable bonds 11

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.37

Formula C₂₇H₃₃N₅O

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 3.97

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 443.6
LogP ≤ 5 3.97
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 61.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1

InChI

InChI=1S/C27H33N5O/c1-31(17-15-21-9-5-3-6-10-21)25-19-24(26(33)28-20-23-13-14-23)29-27(30-25)32(2)18-16-22-11-7-4-8-12-22/h3-12,19,23H,13-18,20H2,1-2H3,(H,28,33)

InChIKey

GWWDZNSOAFCWCH-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 CHEMBL4752937 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4752937”) →

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)