Ligand profile

3LB

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

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog PDB 4wej UniProt A0A0M3KKZ3 Formula C₂₇H₃₄N₁₀O₁₃S₃
Mol. weight 802.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3LB
PDB
4wej
UniProt (similar protein)
A0A0M3KKZ3
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 802.83 Da
LogP (Crippen) -2.82
H-bond donors 6
H-bond acceptors 20
TPSA 342.86 Ų
Rotatable bonds 18
Aromatic rings 2 / 3
Heavy atoms 53
Fraction sp³ C 0.41
Formula C₂₇H₃₄N₁₀O₁₃S₃

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 342.9
  • −1 ≤ LogP ≤ 5 -2.82
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 802.8
  • LogP ≤ 5 -2.82
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 342.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C
InChI 
InChI=1S/C27H34N10O13S3/c1-5-7-14(16(12-38)30-22(41)20(17-13-51-24(28)31-17)34-50-27(2,3)23(42)43)32-25(44)35-53(48,49)37-26(45)36(8-6-9-52(4,46)47)21(33-37)15-10-18(39)19(40)11-29-15/h5,10-14,16,19,40H,1,6-9H2,2-4H3,(H2,28,31)(H,30,41)(H,42,43)(H2,32,35,44)/t14-,16-,19?/m1/s1
InChIKey 
OUKPZOUCAJUMPQ-YVEJMYDXSA-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
PF00905

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_01911.

PDB 24

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

Ligand PDB entry

ChEMBL 1

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)