Ligand profile

C1A

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

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog PDB 2anq UniProt P0ABQ4 Formula C₁₄H₂₂N₈S₂
Mol. weight 366.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
C1A
PDB
2anq
UniProt (similar protein)
P0ABQ4
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.52 Da
LogP (Crippen) 1.61
H-bond donors 8
H-bond acceptors 6
TPSA 171.50 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.29
Formula C₁₄H₂₂N₈S₂

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 171.5
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 366.5
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 171.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N
InChI 
InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
InChIKey 
UQMGTQSCMRRWFV-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
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 33

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 50

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

Compound Similarity (Tanimoto)