Ligand profile

KT3

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

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog PDB 1rc1 UniProt P22102 Formula C₃₂H₄₀F₃N₇O₁₄
Mol. weight 803.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KT3
PDB
1rc1
UniProt (similar protein)
P22102
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 803.70 Da
LogP (Crippen) -0.56
H-bond donors 12
H-bond acceptors 14
TPSA 375.01 Ų
Rotatable bonds 22
Aromatic rings 2 / 2
Heavy atoms 56
Fraction sp³ C 0.47
Formula C₃₂H₄₀F₃N₇O₁₄

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 375.0
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 803.7
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 375.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C32H40F3N7O14/c33-32(34,35)31(55,56)17(3-1-2-16-24(36)41-30(37)42-26(16)48)14-4-6-15(7-5-14)25(47)40-20(29(53)54)9-12-22(44)38-18(27(49)50)8-11-21(43)39-19(28(51)52)10-13-23(45)46/h4-7,17-20,55-56H,1-3,8-13H2,(H,38,44)(H,39,43)(H,40,47)(H,45,46)(H,49,50)(H,51,52)(H,53,54)(H5,36,37,41,42,48)/t17-,18+,19+,20-/m0/s1
InChIKey 
DJAOVLPLLJHHPY-NMLBUPMWSA-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
PF00551

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_03811.

PDB 22

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

Ligand PDB entry

ChEMBL 74

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)