Ligand profile

KM1

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

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog PDB 3azb UniProt Q965D7 Formula C₁₆H₁₁Cl₂NO
Mol. weight 304.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KM1
PDB
3azb
UniProt (similar protein)
Q965D7
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.18 Da
LogP (Crippen) 5.12
H-bond donors 0
H-bond acceptors 2
TPSA 22.12 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.06
Formula C₁₆H₁₁Cl₂NO

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

  • TPSA ≤ 90 Ų 22.1
  • −1 ≤ LogP ≤ 5 5.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 304.2
  • LogP ≤ 5 5.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 22.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl
InChI 
InChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2
InChIKey 
BIHPUIBBWFPTCY-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
PF07977

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_01799.

PDB 20

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)