Binder profile

CHEMBL1817949

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1014 — glycosyl transferase family protein

Via homolog UniProt Q8KHG4 C17H27N3O16P2

Mol. weight 591.36 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1817949
UniProt (similar protein): Q8KHG4
Target protein: PA1014

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 591.36 Da

LogP (Crippen) -3.62

H-bond donors 8

H-bond acceptors 15

TPSA 285.63 Å²

Rotatable bonds 9

Aromatic rings 1 / 3

Heavy atoms 38

Fraction sp³ C 0.71

Formula C17H27N3O16P2

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.

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 591.4
LogP ≤ 5 -3.62
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 15

Veber's rules Fail

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 285.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

InChIKey

INJACODUUNZJCO-WNSRFTAOSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: Active
Binding sites: PF00535

External resources

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

ChEMBL ChEMBL compound CHEMBL1817949 →
UniProt UniProt Q8KHG4 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1817949”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1014.

PDB 3

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

Ligand PDB entry

ChEMBL 2

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)