Ligand profile

CHEMBL3741903

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₃₂H₄₀N₄O₅

Mol. weight 560.70 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3741903
UniProt (similar protein): P0A0J7
Target protein: KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 560.70 Da

LogP (Crippen) 4.97

H-bond donors 3

H-bond acceptors 6

TPSA 109.00 Å²

Rotatable bonds 12

Aromatic rings 2 / 4

Heavy atoms 41

Fraction sp³ C 0.41

Formula C₃₂H₄₀N₄O₅

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 109.0
−1 ≤ LogP ≤ 5 4.97

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 560.7
LogP ≤ 5 4.97
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Fail

Rotatable bonds ≤ 10 12
TPSA ≤ 140 Å² 109.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=C/c2ccc3c(c2)OCO3)CC)CC1

InChI

InChI=1S/C32H40N4O5/c1-3-5-11-29(37)33-32(22-30(38)35-34-26-9-7-6-8-10-26)16-18-36(19-17-32)31(39)15-13-24(4-2)20-25-12-14-27-28(21-25)41-23-40-27/h6-10,12-15,20-21,34H,3-5,11,16-19,22-23H2,1-2H3,(H,33,37)(H,35,38)/b15-13+,24-20+

InChIKey

HGSGESRQOIRTGR-CRRPFLCLSA-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
Activity: Active
Binding sites: PF07690

External resources

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

ChEMBL ChEMBL compound CHEMBL3741903 →
UniProt UniProt P0A0J7 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3741903”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00107.

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)