Ligand profile

CHEMBL2418998

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₂₀H₃₁BCl₂N₂O₄

pchembl 7.30 ~50.1 nM

Mol. weight 445.20 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2418998
UniProt (similar protein): P78540
pchembl: 7.300 (~50.1 nM)
Target protein: KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.20 Da

LogP (Crippen) 3.06

H-bond donors 4

H-bond acceptors 5

TPSA 107.02 Å²

Rotatable bonds 11

Aromatic rings 1 / 2

Heavy atoms 29

Fraction sp³ C 0.65

Formula C₂₀H₃₁BCl₂N₂O₄

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 107.0
−1 ≤ LogP ≤ 5 3.06

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 445.2
LogP ≤ 5 3.06
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 5

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 107.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1

InChI

InChI=1S/C20H31BCl2N2O4/c22-17-6-5-15(18(23)14-17)4-3-11-25-12-7-16(8-13-25)20(24,19(26)27)9-1-2-10-21(28)29/h5-6,14,16,28-29H,1-4,7-13,24H2,(H,26,27)

InChIKey

KYDXCKVQHIFMJU-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: PF00491

External resources

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

ChEMBL ChEMBL compound CHEMBL2418998 →
UniProt UniProt P78540 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2418998”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02722.

PDB 12

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)