Ligand profile

CHEMBL117584

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt P0ABQ4 Formula C₁₁H₁₂I₂N₄O
pchembl 8.82 ~1.5 nM
Mol. weight 470.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL117584
UniProt (similar protein)
P0ABQ4
pchembl
8.820 (~1.5 nM)
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.05 Da
LogP (Crippen) 1.45
H-bond donors 3
H-bond acceptors 5
TPSA 96.99 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.27
Formula C₁₁H₁₂I₂N₄O

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 97.0
  • −1 ≤ LogP ≤ 5 1.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.1
  • LogP ≤ 5 1.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 97.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC1=NCC(Cc2cc(I)c(O)c(I)c2)C(N)=N1
InChI 
InChI=1S/C11H12I2N4O/c12-7-2-5(3-8(13)9(7)18)1-6-4-16-11(15)17-10(6)14/h2-3,6,18H,1,4H2,(H4,14,15,16,17)
InChIKey 
FKVKQXNEQNABEB-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF00186

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_01960.

PDB 34

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

Ligand PDB entry

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)