Binder profile

MLH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA4089 — 3-ketoacyl-ACP reductase

Via homolog PDB 6t65 UniProt V5VHN7 C20H21BrN2O3
Mol. weight 417.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MLH
PDB
6t65
UniProt (similar protein)
V5VHN7
Target protein
PA4089

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.30 Da
LogP (Crippen) 4.34
H-bond donors 1
H-bond acceptors 5
TPSA 54.70 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.25
Formula C20H21BrN2O3

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 417.3
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 54.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O
InChI 
InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
InChIKey 
UJLZWNQHEVGZBY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13561

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4089.

PDB 2

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

Ligand PDB entry

ChEMBL 5

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)