Ligand profile

CHEMBL20224

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt P0ABQ4 Formula C₁₈H₂₁N₅Se
pchembl 8.42 ~3.8 nM
Mol. weight 386.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL20224
UniProt (similar protein)
P0ABQ4
pchembl
8.420 (~3.8 nM)
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.36 Da
LogP (Crippen) 1.40
H-bond donors 2
H-bond acceptors 5
TPSA 80.00 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₂₁N₅Se

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 80.0
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.4
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
InChI 
InChI=1S/C18H21N5Se/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
InChIKey 
HWBMRNZBDSXAMA-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)