Ligand profile

KT5

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

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog PDB 1rc0 UniProt P22102 Formula C₄₂H₅₄F₃N₉O₂₀
Mol. weight 1061.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KT5
PDB
1rc0
UniProt (similar protein)
P22102
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1061.93 Da
LogP (Crippen) -1.86
H-bond donors 16
H-bond acceptors 18
TPSA 507.81 Ų
Rotatable bonds 32
Aromatic rings 2 / 2
Heavy atoms 74
Fraction sp³ C 0.50
Formula C₄₂H₅₄F₃N₉O₂₀

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 507.8
  • −1 ≤ LogP ≤ 5 -1.86
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1061.9
  • LogP ≤ 5 -1.86
  • H-bond donors ≤ 5 16
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 32
  • TPSA ≤ 140 Ų 507.8
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)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22+,23+,24+,25+,26-/m0/s1
InChIKey 
IWEGOVKIJZGOSL-QHSXUUMZSA-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)