Ligand profile

CHEMBL4764562

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₈H₃₃N₅O₂

pchembl 6.13 ~741.3 nM

Mol. weight 471.61 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4764562
UniProt (similar protein): Q6IQ20
pchembl: 6.130 (~741.3 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.61 Da

LogP (Crippen) 3.70

H-bond donors 1

H-bond acceptors 6

TPSA 70.59 Å²

Rotatable bonds 10

Aromatic rings 3 / 5

Heavy atoms 35

Fraction sp³ C 0.39

Formula C₂₈H₃₃N₅O₂

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 70.6
−1 ≤ LogP ≤ 5 3.70

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 471.6
LogP ≤ 5 3.70
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)Cc2ccccc2)n1

InChI

InChI=1S/C28H33N5O2/c34-27(29-20-23-11-12-23)25-19-26(32-15-17-35-18-16-32)31-28(30-25)33(21-24-9-5-2-6-10-24)14-13-22-7-3-1-4-8-22/h1-10,19,23H,11-18,20-21H2,(H,29,34)

InChIKey

SKLNCOPCXKMPHH-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 CHEMBL4764562 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4764562”) →

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)