Ligand profile

9TT

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

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog PDB 5ofm UniProt O43175 Formula C₉H₁₀N₂
Mol. weight 146.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
9TT
PDB
5ofm
UniProt (similar protein)
O43175
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 146.19 Da
LogP (Crippen) 1.76
H-bond donors 1
H-bond acceptors 2
TPSA 30.95 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 11
Fraction sp³ C 0.11
Formula C₉H₁₀N₂

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 30.9
  • −1 ≤ LogP ≤ 5 1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 146.2
  • LogP ≤ 5 1.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 30.9
PAINS Alert

Matches PAINS filter: anil_no_alk_indol_A(1). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ccc2c1ccc(c2)N
InChI 
InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3
InChIKey 
PGTSGPCXPIFQEL-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
PF02826

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_02169.

PDB 19

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)