Ligand profile

ZINC1678412

Virtual-screening candidate from ZINC.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt C3TR70 Formula C₂₁H₂₄N₈O₆
Tanimoto 0.77
Mol. weight 484.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1678412
UniProt (similar protein)
C3TR70
Tanimoto
0.773
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.47 Da
LogP (Crippen) -0.37
H-bond donors 6
H-bond acceptors 11
TPSA 230.77 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 35
Fraction sp³ C 0.29
Formula C₂₁H₂₄N₈O₆

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 230.8
  • −1 ≤ LogP ≤ 5 -0.37
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 484.5
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 230.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChI 
InChI=1S/C21H24N8O6/c22-17-16-18(28-21(23)27-17)24-9-12(25-16)10-29(7-8-30)13-3-1-11(2-4-13)19(33)26-14(20(34)35)5-6-15(31)32/h1-4,9,14,30H,5-8,10H2,(H,26,33)(H,31,32)(H,34,35)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKey 
BKJRBJFAWQCYRB-AWEZNQCLSA-N

Provenance

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

Method
LigQ sequence
Query
MTX
Homolog
C3TR70

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)