Protein profile

PA3326

ATP-dependent Clp protease proteolytic subunit

Genome: NC_002516.2

Gene: clpP2 PA3326 Structure source: Experimental + AlphaFold UniProt Q9HYR9

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Amino acids 201

Annotations 8

Features 22

PDB binders 5

Druggability 0.871

Overview

Basic information about this protein and its source genome.

Accession: PA3326
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: clpP2 PA3326
Status: annotated
Amino acids: 201
Structure source: Experimental + AlphaFold

3.4.21.92

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0009368 A protein complex comprised of members of the ClpX, ClpC, ClpD, ClpP or ClpR protein families. ClpPs are the proteolytic subunit of active complexes, and ClpA and ClpX form the regulatory subunits. Enzymatically active and inactive complexes can form. GO:0004176 Catalysis of the hydrolysis of peptide bonds, driven by ATP hydrolysis. GO:0051117 Binding to an ATPase, any enzyme that catalyzes the hydrolysis of ATP. GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0006515 The chemical reactions and pathways resulting in the breakdown of misfolded or attenuated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.521
Human E-value: 1.03e-36
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.871

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

3.4.21.92

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0009368 A protein complex comprised of members of the ClpX, ClpC, ClpD, ClpP or ClpR protein families. ClpPs are the proteolytic subunit of active complexes, and ClpA and ClpX form the regulatory subunits. Enzymatically active and inactive complexes can form.
GO:0004176 Catalysis of the hydrolysis of peptide bonds, driven by ATP hydrolysis.
GO:0051117 Binding to an ATPase, any enzyme that catalyzes the hydrolysis of ATP.
GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0006515 The chemical reactions and pathways resulting in the breakdown of misfolded or attenuated proteins.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
26	189	CDD	cd07017	S14_ClpP_2
26	189	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
19	192	Pfam	PF00574	Clp protease
19	192	InterPro	IPR023562	Clp protease proteolytic subunit /Translocation-enhancing protein TepA
20	194	PANTHER	PTHR10381	ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT
20	194	InterPro	IPR023562	Clp protease proteolytic subunit /Translocation-enhancing protein TepA
136	156	Coils	Coil	Coil
1	193	Hamap	MF_00444	ATP-dependent Clp protease proteolytic subunit [clpP].
1	193	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
7	196	Gene3D	G3DSA:3.90.226.10	-
90	107	PRINTS	PR00127	Clp protease catalytic subunit P signature
90	107	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
168	187	PRINTS	PR00127	Clp protease catalytic subunit P signature
168	187	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
59	79	PRINTS	PR00127	Clp protease catalytic subunit P signature
59	79	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
111	130	PRINTS	PR00127	Clp protease catalytic subunit P signature
111	130	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
16	194	SUPERFAMILY	SSF52096	ClpP/crotonase
16	194	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
112	125	ProSitePatterns	PS00382	Endopeptidase Clp histidine active site.
112	125	InterPro	IPR033135	ClpP, histidine active site

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7M1L	X-ray	2.00 Å	A,B,C,D,E,F,G	100.0% 1-201	PDBe RCSB PDBj File	Viewing
AlphaFold PA3326	AlphaFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.871
2				0.279

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
4				0.639
1				0.588

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

155 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CMQ	2FZS	P0A6G7	428.5 Da LogP 3.14 TPSA 107.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)…`
E4U	6L3X	Q2YSF8	490.2 Da LogP 3.36 TPSA 114.5	✓ Ro5	✓ Clean	`B([C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC…`
FN3	6L40	Q2YSF8	384.2 Da LogP 0.36 TPSA 124.4	✓ Ro5	✓ Clean	`B([C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2c…`
KHS	6NB1	P0A6G7	466.9 Da LogP 4.21 TPSA 76.1	✓ Ro5	✓ Clean	`CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(…`
NWT	6TTZ	Q2G036	770.9 Da LogP 1.89 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4549588	P0A6G7	7.00	896.0 Da LogP 1.36 TPSA 240.9	2 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc…`
CHEMBL4579446	Q2G036	6.72	851.8 Da LogP 2.61 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL5595943	P0A6G7	6.70	629.5 Da LogP 6.53 TPSA 72.0	2 viol.	✓ Clean	`CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F…`
CHEMBL3763937	Q5F914	6.64	796.9 Da LogP 2.45 TPSA 174.5	1 viol.	✓ Clean	`CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N…`
CHEMBL4536651	Q2G036	6.60	781.9 Da LogP 2.02 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4582486	Q2G036	6.60	825.9 Da LogP 1.63 TPSA 206.8	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4593456	Q2G036	6.55	827.9 Da LogP 2.47 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc…`
CHEMBL4542946	Q2G036	6.54	781.9 Da LogP 2.02 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL3342324	P0A6G7	6.52	718.9 Da LogP 1.02 TPSA 174.5	1 viol.	✓ Clean	`C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H…`
CHEMBL4530326	Q2G036	6.51	770.9 Da LogP 1.89 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@…`
CHEMBL4549148	Q2G036	6.51	837.8 Da LogP 2.36 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O…`
CHEMBL4551784	Q2G036	6.51	881.9 Da LogP 1.97 TPSA 216.0	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H]…`
CHEMBL4537982	Q2G036	6.50	807.9 Da LogP 2.55 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4548354	Q2G036	6.50	877.9 Da LogP 3.14 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4553929	Q2G036	6.50	823.9 Da LogP 1.58 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)…`
CHEMBL4532810	Q2G036	6.48	821.9 Da LogP 2.80 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4536048	Q2G036	6.48	879.8 Da LogP 1.99 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4561696	Q2G036	6.48	811.9 Da LogP 1.38 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4562037	Q2G036	6.48	861.9 Da LogP 3.26 TPSA 186.6	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4586300	Q2G036	6.46	825.9 Da LogP 1.63 TPSA 206.8	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4515327	Q2G036	6.44	877.9 Da LogP 3.14 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H]…`
CHEMBL4528926	Q2G036	6.44	837.9 Da LogP 1.97 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4515648	Q2G036	6.43	757.9 Da LogP 1.88 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(…`
CHEMBL4536809	Q2G036	6.43	797.9 Da LogP 0.99 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL3765324	Q2G036	6.42	770.9 Da LogP 2.04 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@…`
CHEMBL4528556	Q2G036	6.41	809.9 Da LogP 1.40 TPSA 195.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4555286	Q2G036	6.40	793.9 Da LogP 2.16 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL4562804	Q2G036	6.40	809.9 Da LogP 1.40 TPSA 195.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4566150	Q2G036	6.40	867.8 Da LogP 1.58 TPSA 216.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4549693	Q2G036	6.37	881.9 Da LogP 1.97 TPSA 216.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4591519	Q2G036	6.37	795.9 Da LogP 2.27 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4525304	Q2G036	6.32	767.8 Da LogP 1.77 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4538112	Q2G036	6.32	807.9 Da LogP 2.55 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4557275	Q2G036	6.32	811.9 Da LogP 1.38 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4448860	P0A6G7	6.30	530.5 Da LogP 6.27 TPSA 135.8	2 viol.	✓ Clean	`N=C(N)Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc…`
CHEMBL4549864	Q2G036	6.30	827.9 Da LogP 2.47 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc…`
CHEMBL4551942	P0A6G7	6.30	488.5 Da LogP 6.54 TPSA 99.9	1 viol.	✓ Clean	`Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2c…`
CHEMBL4567848	Q2G036	6.30	757.9 Da LogP 1.88 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(…`
CHEMBL4577962	Q2G036	6.27	793.9 Da LogP 2.16 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL4546432	Q2G036	6.26	847.8 Da LogP 3.01 TPSA 186.6	1 viol.	✓ Clean	`C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=…`
CHEMBL4444802	P0A6G7	6.22	557.6 Da LogP 6.37 TPSA 89.1	2 viol.	✓ Clean	`O=C(NC(c1ccc(N2CCNCC2)cc1)P(=O)(Oc1ccccc1)Oc1cc…`
CHEMBL4483092	P0A6G7	6.22	516.5 Da LogP 7.03 TPSA 77.1	2 viol.	✓ Clean	`CN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)O…`
CHEMBL3342325	P0A6G7	6.16	704.8 Da LogP 0.78 TPSA 174.5	1 viol.	✓ Clean	`C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H…`
CHEMBL4543714	Q2G036	6.16	807.9 Da LogP 2.47 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL4585094	Q2G036	6.16	793.9 Da LogP 2.30 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4518562	Q2G036	6.14	823.9 Da LogP 1.72 TPSA 205.0	1 viol.	✓ Clean	`C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=…`
CHEMBL4586239	Q2G036	6.10	773.9 Da LogP 1.58 TPSA 195.8	1 viol.	✓ Clean	`COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC…`
CHEMBL4516080	Q2G036	6.05	797.8 Da LogP 1.86 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL4552419	Q2G036	6.05	771.9 Da LogP 2.14 TPSA 186.6	1 viol.	✓ Clean	`CCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CO…`
CHEMBL4553297	Q2G036	6.00	778.3 Da LogP 2.23 TPSA 186.6	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc…`
1F1	P80244	—	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)C(=O)O`
46Y	P80244	—	274.4 Da LogP 1.70 TPSA 61.2	✓ Ro5	✓ Clean	`Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C`
4AO	P80244	—	245.3 Da LogP 1.24 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1c2cccc(c2nc(n1)N=C(N)N)C`
6N6	P80244	—	183.3 Da LogP 1.85 TPSA 51.8	✓ Ro5	✓ Clean	`c1cc(sc1)c2nnc(s2)N`
A1Y	P80244	—	217.3 Da LogP 1.41 TPSA 49.2	✓ Ro5	✓ Clean	`Cc1cc(nc(c1C#N)N2CCOCC2)C`
AF	P80244	—	181.2 Da LogP 2.84 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2ccc(c3)N`
B43	P80244	—	370.5 Da LogP 5.59 TPSA 66.0	1 viol.	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5`
CHEMBL1091787	P80244	—	284.7 Da LogP 3.08 TPSA 51.5	✓ Ro5	✓ Clean	`O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1`
CHEMBL1093507	P80244	—	336.4 Da LogP 2.50 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1`
CHEMBL1165202	P80244	—	459.5 Da LogP 2.99 TPSA 102.4	✓ Ro5	✓ Clean	`COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3…`
CHEMBL1169708	P80244	—	435.5 Da LogP 4.09 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2sccc23)…`
CHEMBL1170688	P80244	—	514.4 Da LogP 5.29 TPSA 89.2	2 viol.	✓ Clean	`Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3…`
CHEMBL1172406	P80244	—	427.6 Da LogP 4.14 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2sccc2…`
CHEMBL1173206	P80244	—	448.0 Da LogP 4.06 TPSA 80.5	✓ Ro5	✓ Clean	`CC1CCN(c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc2…`
CHEMBL1173283	P80244	—	467.6 Da LogP 4.54 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc…`
CHEMBL1173364	P80244	—	455.6 Da LogP 4.46 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc…`
CHEMBL1173431	P80244	—	449.6 Da LogP 4.13 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23…`
CHEMBL1173522	P80244	—	400.5 Da LogP 4.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1`
CHEMBL118163	P80244	—	188.2 Da LogP 1.85 TPSA 56.9	✓ Ro5	✓ Clean	`Cc1nc(O)c(C#N)c2c1CCCC2`
CHEMBL1198108	P80244	—	211.3 Da LogP 0.42 TPSA 72.3	✓ Ro5	Alert	`CN1CCc2c(sc(N)c2C(N)=O)C1`
CHEMBL1257234	P80244	—	283.3 Da LogP 3.35 TPSA 44.4	✓ Ro5	✓ Clean	`CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21`
CHEMBL1270217	P80244	—	406.5 Da LogP 4.90 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1`
CHEMBL1270410	P80244	—	390.4 Da LogP 4.44 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1`
CHEMBL1275633	P80244	—	328.3 Da LogP 4.27 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1`
CHEMBL1278035	P80244	—	348.7 Da LogP 4.62 TPSA 43.1	✓ Ro5	✓ Clean	`FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12`
CHEMBL129312	P80244	—	224.3 Da LogP 2.54 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(c2ccccc2)Nc2ccccc21`
CHEMBL1299214	P80244	—	377.4 Da LogP 1.21 TPSA 102.1	✓ Ro5	✓ Clean	`COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN(C)CC1OCCO1`
CHEMBL1299321	P80244	—	205.2 Da LogP 0.94 TPSA 89.0	✓ Ro5	✓ Clean	`COC(=O)c1c(C)c(C)nc(N)c1C#N`
CHEMBL1299357	P80244	—	321.4 Da LogP 3.60 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21`
CHEMBL1299407	P80244	—	391.8 Da LogP 3.55 TPSA 106.8	✓ Ro5	✓ Clean	`N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12`
CHEMBL1299424	P80244	—	452.6 Da LogP 3.65 TPSA 95.2	✓ Ro5	✓ Clean	`O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCCN1C(=…`
CHEMBL1299453	P80244	—	405.3 Da LogP -0.72 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(C[n+]1c2n(c3ccccc31)CC(O)CS2)c1ccccc1.[Br-]`
CHEMBL1299463	P80244	—	445.4 Da LogP 4.88 TPSA 65.8	✓ Ro5	✓ Clean	`CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3cc…`
CHEMBL1299672	P80244	—	412.9 Da LogP 4.25 TPSA 72.4	✓ Ro5	✓ Clean	`Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl`
CHEMBL1299696	P80244	—	352.8 Da LogP 3.45 TPSA 98.5	✓ Ro5	✓ Clean	`O=C1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2…`
CHEMBL1299762	P80244	—	244.7 Da LogP 2.53 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(O)COc1ccc2c(c1Cl)N=S=N2`
CHEMBL1299802	P80244	—	330.3 Da LogP 2.61 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(CO)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2`
CHEMBL1299842	P80244	—	295.3 Da LogP 4.02 TPSA 42.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1`
CHEMBL1300020	P80244	—	376.3 Da LogP 1.91 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(O)c1nn(-c2ccccc2)nc1-c1nn(-c2ccccc2)nc1C(=O…`
CHEMBL1300101	P80244	—	237.3 Da LogP 2.98 TPSA 33.6	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c(n2C)-c2n[nH]cc2CC1`
CHEMBL1300260	P80244	—	292.4 Da LogP 3.14 TPSA 76.1	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1`
CHEMBL1300280	P80244	—	203.2 Da LogP 2.48 TPSA 51.0	✓ Ro5	✓ Clean	`CCNc1nnc(-c2ccc(C)cc2)o1`
CHEMBL1301535	P80244	—	354.5 Da LogP 2.01 TPSA 66.9	✓ Ro5	✓ Clean	`COc1c(C)cc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1C`
CHEMBL1302342	P80244	—	335.8 Da LogP 4.15 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(Cl)cc1`
CHEMBL1302885	P80244	—	380.4 Da LogP 3.62 TPSA 92.3	✓ Ro5	✓ Clean	`Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1`
CHEMBL3342327	P0A6G7	—	720.9 Da LogP 1.25 TPSA 174.5	1 viol.	✓ Clean	`CCC/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1…`
CHEMBL4446343	P0A6G7	—	489.9 Da LogP 3.65 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1c…`
CHEMBL4461379	P0A6G7	—	461.0 Da LogP 3.57 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)OCc1ccc(O)cc1)C(=O)N[C@@H](Cc…`
CHEMBL4575669	P0A6G7	—	628.5 Da LogP 7.19 TPSA 121.4	2 viol.	✓ Clean	`O=C(NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1…`
CHEMBL5589939	P0A6G7	—	613.5 Da LogP 7.35 TPSA 46.2	2 viol.	✓ Clean	`CC(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100125497	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@@H]2[C@H]3C…`
ZINC100671570	1.000	230.3 Da LogP 1.09 TPSA 58.8	✓ Ro5	✓ Clean	`C/N=C/c1c(NC)nc2c(C)cccn2c1=O`
ZINC104430347	1.000	354.5 Da LogP 2.71 TPSA 44.5	✓ Ro5	✓ Clean	`CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)C[C@H]1CCO`
ZINC1164452	1.000	278.7 Da LogP 3.80 TPSA 39.4	✓ Ro5	✓ Clean	`C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12`
ZINC125649	1.000	342.0 Da LogP 1.56 TPSA 49.7	✓ Ro5	✓ Clean	`O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1`
ZINC13111099	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](/C=C\c2ccc(C)cc2)C(C#N)(C#N)C1(OC…`
ZINC1482125	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C…`
ZINC1513904	1.000	413.5 Da LogP 4.90 TPSA 37.3	✓ Ro5	✓ Clean	`CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(cc(N3CCOCC3)c3cc…`
ZINC1513907	1.000	413.5 Da LogP 4.90 TPSA 37.3	✓ Ro5	✓ Clean	`CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCOCC3)c3c…`
ZINC1680255	1.000	313.7 Da LogP 3.02 TPSA 86.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2)ccc1Cl`
ZINC169296677	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@H]3C=…`
ZINC1694475	1.000	274.4 Da LogP 1.68 TPSA 40.6	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@@H]1CCN1CCCCC1`
ZINC1857547593	1.000	489.9 Da LogP 3.65 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1c…`
ZINC1857795379	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](C=Cc2ccc(C)cc2)C(C#N)(C#N)C1(OC)…`
ZINC1857795380	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](C=Cc2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC`
ZINC19226884	1.000	354.5 Da LogP 2.71 TPSA 44.5	✓ Ro5	✓ Clean	`CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)C[C@@H]1CCO`
ZINC19944881	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(O…`
ZINC20292668	1.000	294.4 Da LogP 0.07 TPSA 81.8	✓ Ro5	✓ Clean	`C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCN(C)C)C1=O`
ZINC20358357	1.000	381.4 Da LogP 3.78 TPSA 72.1	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12`
ZINC2043582	1.000	274.4 Da LogP 1.68 TPSA 40.6	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@H]1CCN1CCCCC1`
ZINC215937401	1.000	301.4 Da LogP 4.47 TPSA 39.2	✓ Ro5	✓ Clean	`C=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1cccnc1`
ZINC226488540	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]1[…`
ZINC226488549	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@@H]2[C@@H]1…`
ZINC2981147	1.000	255.3 Da LogP 2.61 TPSA 30.5	✓ Ro5	✓ Clean	`CCCCNCCOCCOc1ccc(F)cc1`
ZINC319144	1.000	233.3 Da LogP 2.48 TPSA 30.7	✓ Ro5	✓ Clean	`C(#Cc1ccccc1)Cn1nnc2ccccc21`
ZINC33995790	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C…`
ZINC33995791	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC340834	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(OC…`
ZINC343996	1.000	314.4 Da LogP 2.99 TPSA 54.3	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2[C@@H]1CC41CCC(=NO)CC1)OCO3`
ZINC344000	1.000	314.4 Da LogP 2.99 TPSA 54.3	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3`
ZINC3560721	1.000	374.4 Da LogP 3.04 TPSA 80.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1`
ZINC4020771	1.000	217.3 Da LogP 1.22 TPSA 56.0	✓ Ro5	✓ Clean	`c1nc2sc3c(c2c2nnnn12)CCC3`
ZINC40832	1.000	263.3 Da LogP 0.38 TPSA 74.4	✓ Ro5	✓ Clean	`CN(N)c1nc(N2CCCC2)nc(N2CCCC2)n1`
ZINC4568257	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](/C=C\c2ccc(C)cc2)C(C#N)(C#N)C1(O…`
ZINC4727363	1.000	395.5 Da LogP 0.74 TPSA 135.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3…`
ZINC4727364	1.000	395.5 Da LogP 0.74 TPSA 135.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([C@@H]3CNC(=O)C…`
ZINC4976513	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC5249679	1.000	312.3 Da LogP 0.62 TPSA 137.5	✓ Ro5	✓ Clean	`COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1`
ZINC5249680	1.000	312.3 Da LogP 0.62 TPSA 137.5	✓ Ro5	✓ Clean	`COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1`
ZINC58501991	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC5938887	1.000	238.3 Da LogP 2.04 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(S)o2)c(OC)c1`
ZINC73219189	1.000	301.4 Da LogP 4.47 TPSA 39.2	✓ Ro5	✓ Clean	`C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1`
ZINC8671416	1.000	433.4 Da LogP 3.08 TPSA 99.0	✓ Ro5	Alert	`Cc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-…`
ZINC8671417	1.000	433.4 Da LogP 3.08 TPSA 99.0	✓ Ro5	Alert	`Cc1cc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c…`
ZINC8878625	1.000	440.5 Da LogP 1.59 TPSA 144.8	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=…`
ZINC9390361	1.000	458.5 Da LogP 1.06 TPSA 126.9	✓ Ro5	✓ Clean	`O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@@…`
ZINC9390362	1.000	458.5 Da LogP 1.06 TPSA 126.9	✓ Ro5	✓ Clean	`O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@H…`
ZINC359707	0.970	261.4 Da LogP 3.97 TPSA 12.0	✓ Ro5	✓ Clean	`Cc1ccsc1CNC1C2CC3CC(C2)CC1C3`
ZINC315276	0.958	291.4 Da LogP 1.16 TPSA 74.4	✓ Ro5	✓ Clean	`CN(N)c1nc(N2CCCCC2)nc(N2CCCCC2)n1`
ZINC72455	0.944	231.3 Da LogP 1.61 TPSA 56.0	✓ Ro5	✓ Clean	`c1nc2sc3c(c2c2nnnn12)CCCC3`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.