Ligand profile

ZINC1888994477

Virtual-screening candidate from ZINC.

Bound to: KP13_00773 — DNA-directed RNA polymerase subunit alpha

Via homolog UniProt P0A7Z4 Formula C₂₇H₄₅NO₄
Tanimoto 0.63
Mol. weight 447.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1888994477
UniProt (similar protein)
P0A7Z4
Tanimoto
0.633
Target protein
KP13_00773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.66 Da
LogP (Crippen) 3.67
H-bond donors 4
H-bond acceptors 4
TPSA 89.79 Ų
Rotatable bonds 6
Aromatic rings 0 / 4
Heavy atoms 32
Fraction sp³ C 0.89
Formula C₂₇H₄₅NO₄

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 89.8
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.7
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChI 
InChI=1S/C27H45NO4/c1-5-12-28-24(32)9-6-16(2)19-7-8-20-25-21(15-23(31)27(19,20)4)26(3)11-10-18(29)13-17(26)14-22(25)30/h5,16-23,25,29-31H,1,6-15H2,2-4H3,(H,28,32)/t16-,17+,18-,19-,20-,21-,22-,23+,25-,26+,27-/m1/s1
InChIKey 
JNBRGRJWPCEDAU-AXNFQITCSA-N

Provenance

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

Method
LigQ sequence
Query
1N7
Homolog
P0A7Z4

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_00773.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)