Ligand profile

MLH

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

Bound to: KP13_04919 — 3-oxoacyl-[acyl-carrier-protein] reductase

Via homolog PDB 6t65 UniProt V5VHN7 Formula 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
KP13_04919

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.

  • TPSA ≤ 90 Ų 54.7
  • −1 ≤ LogP ≤ 5 4.34
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to KP13_04919.

PDB 17

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)