Protein profile

PA0865

4-hydroxyphenylpyruvate dioxygenase

Genome: NC_002516.2

Gene: hpd PA0865 Structure source: AlphaFold UniProt Q9I576

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Amino acids 357

Annotations 7

Features 25

PDB binders 2

Druggability 0.692

Overview

Basic information about this protein and its source genome.

Accession: PA0865
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: hpd PA0865
Status: annotated
Amino acids: 357
Structure source: AlphaFold

1.13.11.27

GO:0003868 Catalysis of the reaction: 4-hydroxyphenylpyruvate + O2 = homogentisate + CO2. GO:0046872 Binding to a metal ion. GO:0006559 The chemical reactions and pathways resulting in the breakdown of L-phenylalanine. GO:0006572 The chemical reactions and pathways resulting in the breakdown of L-tyrosine. GO:0016701 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and molecular oxygen is incorporated into a donor. GO:0009072 The chemical reactions and pathways involving aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.707
Human E-value: 2.58e-34
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 0.692

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNAVAKIEQHNPIGTDGFEFVEFTAPDAKGIEQLRQLFNMMGFTETAKHRSKEVFLFQQNDINIVLNGSPTGHVHEFALKHGPSACAMAFRVKNASQAAAYAESQGAKLVGSHANFGELNIPSLEGIGGSLLYLVDRYGDRSIYDVDFEFIEGRSANDNSVGLTYIDHLTHNVKRGQMDVWSGFYERIANFREIRYFDIEGKLTGLFSRAMTAPCGKIRIPINESADDTSQIEEFIREYHGEGIQHIALTTDDIYATVRKLRDNGVKFMSTPDTYYEKVDTRVAGHGEPLEQLRELNLLIDGAPGDDGILLQIFTDTVIGPIFFEIIQRKGNQGFGEGNFKALFESIEEDQIRRGVI

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

1.13.11.27

Gene Ontology (GO)

GO:0003868 Catalysis of the reaction: 4-hydroxyphenylpyruvate + O2 = homogentisate + CO2.
GO:0046872 Binding to a metal ion.
GO:0006559 The chemical reactions and pathways resulting in the breakdown of L-phenylalanine.
GO:0006572 The chemical reactions and pathways resulting in the breakdown of L-tyrosine.
GO:0016701 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and molecular oxygen is incorporated into a donor.
GO:0009072 The chemical reactions and pathways involving aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
8	160	FunFam	G3DSA:3.10.180.10:FF:000018	4-hydroxyphenylpyruvate dioxygenase
163	349	CDD	cd07250	HPPD_C_like
163	349	InterPro	IPR041735	4-hydroxyphenylpyruvate dioxygenase, C-terminal
161	357	Gene3D	G3DSA:3.10.180.10	-
161	357	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
17	356	NCBIfam	TIGR01263	4-hydroxyphenylpyruvate dioxygenase
17	356	InterPro	IPR005956	4-hydroxyphenylpyruvate dioxygenase
1	357	PIRSF	PIRSF009283	4HPP_dioxygenase
1	357	InterPro	IPR005956	4-hydroxyphenylpyruvate dioxygenase
8	344	SUPERFAMILY	SSF54593	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
8	344	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
165	316	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
165	316	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
166	277	Pfam	PF00903	Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
166	277	InterPro	IPR004360	Glyoxalase/fosfomycin resistance/dioxygenase domain
8	160	Gene3D	G3DSA:3.10.180.10	-
8	160	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
161	357	FunFam	G3DSA:3.10.180.10:FF:000007	4-hydroxyphenylpyruvate dioxygenase
18	150	CDD	cd08342	HPPD_N_like
18	150	InterPro	IPR041736	4-hydroxyphenylpyruvate dioxygenase, N-terminal
17	137	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
17	137	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
12	355	PANTHER	PTHR11959	4-HYDROXYPHENYLPYRUVATE DIOXYGENASE
12	355	InterPro	IPR005956	4-hydroxyphenylpyruvate dioxygenase
10	149	Pfam	PF14696	Hydroxyphenylpyruvate dioxygenase, HPPD, N-terminal

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

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0865	AlphaFold	—	—	full sequence	—	Viewing

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
2				0.692
1				0.376

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.

152 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
869	1SQI	P32755	442.5 Da LogP 3.96 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c…`
EMC	1CJX	P80064	229.7 Da LogP 0.97 TPSA 0.0	✓ Ro5	✓ Clean	`CC[Hg+]`

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
CHEMBL3342603	P32754	8.00	394.8 Da LogP 3.02 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Cl…`
CHEMBL3343183	P32754	7.96	453.3 Da LogP 3.44 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c…`
CHEMBL3342605	P32754	7.89	374.4 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)…`
CHEMBL3342604	P32754	7.85	439.3 Da LogP 3.13 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Br…`
CHEMBL309664	Q02110	7.82	214.6 Da LogP 2.14 TPSA 43.4	✓ Ro5	Alert	`O=C1CCCC(OC(=O)C2CC2)=C1Cl`
CHEMBL3342432	P32754	7.82	378.4 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1F`
CHEMBL3342610	P32754	7.75	439.3 Da LogP 3.13 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Br)…`
CHEMBL3342431	P32754	7.72	360.4 Da LogP 2.36 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1`
CHEMBL3342602	P32754	7.70	378.4 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(F)…`
CHEMBL3408320	P32754	7.68	314.3 Da LogP 1.51 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL3342598	P32754	7.66	394.8 Da LogP 3.02 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1Cl`
CHEMBL3342609	P32754	7.66	394.8 Da LogP 3.02 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Cl)…`
CHEMBL3408314	P32754	7.66	300.3 Da LogP 1.03 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL3408319	P32754	7.66	328.4 Da LogP 1.90 TPSA 82.0	✓ Ro5	✓ Clean	`CCCn1c(=O)n(CC)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL3342599	P32754	7.62	439.3 Da LogP 3.13 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1Br`
CHEMBL3342611	P32754	7.60	374.4 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c…`
CHEMBL3343184	P32754	7.60	429.3 Da LogP 3.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Cl)…`
CHEMBL76394	Q02110	7.55	259.1 Da LogP 2.30 TPSA 43.4	✓ Ro5	Alert	`O=C1CCCC(OC(=O)C2CC2)=C1Br`
CHEMBL23622	Q02110	7.52	180.2 Da LogP 1.58 TPSA 43.4	✓ Ro5	✓ Clean	`O=C1C=C(OC(=O)C2CC2)CCC1`
CHEMBL3342607	P32754	7.51	444.4 Da LogP 3.26 TPSA 99.2	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(OC…`
CHEMBL3342614	P32754	7.50	408.8 Da LogP 3.33 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2…`
CHEMBL3342606	P32754	7.47	390.4 Da LogP 2.37 TPSA 99.2	✓ Ro5	✓ Clean	`COc1cccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O…`
CHEMBL3342608	P32754	7.47	378.4 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(F)c…`
CHEMBL4092919	P32755	7.44	323.7 Da LogP 3.01 TPSA 94.3	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(=…`
CHEMBL1337	P32754	7.43	329.2 Da LogP 2.73 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O…`
CHEMBL1873440	P32755	7.43	339.3 Da LogP 1.12 TPSA 128.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[…`
CHEMBL3342601	P32754	7.42	390.4 Da LogP 2.37 TPSA 99.2	✓ Ro5	✓ Clean	`COc1ccccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O`
CHEMBL3408324	P32754	7.41	328.4 Da LogP 1.90 TPSA 82.0	✓ Ro5	✓ Clean	`CCCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL308262	Q02110	7.40	320.3 Da LogP 1.72 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C(OC(=O)C2CC2)C1`
CHEMBL3343182	P32754	7.40	392.4 Da LogP 2.81 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cc(F)ccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c…`
CHEMBL3408325	P32754	7.40	342.4 Da LogP 2.29 TPSA 82.0	✓ Ro5	✓ Clean	`CCCn1c(=O)n(CCC)c2cc(C(=O)c3cnn(C)c3O)ccc21`
NTD	Q02110	7.40	329.2 Da LogP 3.20 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2…`
CHEMBL73467	Q02110	7.35	328.8 Da LogP 2.33 TPSA 88.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1`
CHEMBL4533679	P32754	7.33	446.3 Da LogP 4.68 TPSA 106.7	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2)c1[N+]…`
CHEMBL3342600	P32754	7.24	374.4 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O`
CHEMBL3343187	P32754	7.23	388.4 Da LogP 2.98 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c…`
CHEMBL3408157	P32754	7.23	314.3 Da LogP 1.42 TPSA 82.0	✓ Ro5	✓ Clean	`CCCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL3342612	P32754	7.22	390.4 Da LogP 2.37 TPSA 99.2	✓ Ro5	✓ Clean	`COc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)…`
CHEMBL3408313	P32754	7.21	314.3 Da LogP 1.59 TPSA 82.0	✓ Ro5	✓ Clean	`CC(C)n1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL4526579	P32754	7.20	436.2 Da LogP 5.23 TPSA 106.7	1 viol.	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1[N…`
CHEMBL3408321	P32754	7.19	328.4 Da LogP 2.07 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(=O)n(C(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL3408156	P32754	7.17	331.2 Da LogP 2.98 TPSA 94.3	✓ Ro5	✓ Clean	`CCC(=O)C(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)…`
CHEMBL4564855	P32754	7.17	464.2 Da LogP 4.82 TPSA 106.7	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2F)c1[N+…`
CHEMBL4582009	P32754	7.17	395.4 Da LogP 4.54 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1cc(C)cc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](…`
CHEMBL4540372	P32754	7.16	381.4 Da LogP 4.23 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[…`
CHEMBL4571726	P32754	7.16	409.4 Da LogP 5.05 TPSA 106.7	1 viol.	✓ Clean	`CC(C)c1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](…`
CHEMBL72081	Q02110	7.16	166.2 Da LogP 1.19 TPSA 43.4	✓ Ro5	✓ Clean	`O=C1C=C(OC(=O)C2CC2)CC1`
CHEMBL3342416	P32754	7.13	388.4 Da LogP 2.98 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2…`
CHEMBL3408326	P32754	7.11	356.4 Da LogP 2.64 TPSA 82.0	✓ Ro5	✓ Clean	`CCCn1c(=O)n(C(C)(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL3342415	P32754	7.10	392.4 Da LogP 2.81 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccccc3F)c(=O…`
CHEMBL3342426	P32754	7.09	406.4 Da LogP 3.12 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=…`
CHEMBL3342412	P32754	7.07	408.8 Da LogP 3.33 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccccc3Cl)c(=…`
CHEMBL4567229	P32754	7.07	329.2 Da LogP 3.36 TPSA 97.5	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O…`
CHEMBL3342428	P32754	7.06	467.3 Da LogP 3.74 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=…`
CHEMBL307048	Q02110	7.05	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C1CC(=O)C=C(OC(=O)C2CC2)C1`
CHEMBL3342419	P32754	7.05	392.4 Da LogP 2.81 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(F)c3)c(…`
CHEMBL3343186	P32754	7.05	408.8 Da LogP 3.33 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c…`
CHEMBL4554387	P32754	7.04	401.3 Da LogP 4.78 TPSA 63.6	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2)c1`
CHEMBL3342418	P32754	7.03	453.3 Da LogP 3.44 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(Br)c3)c…`
CHEMBL4564283	P32754	7.02	403.3 Da LogP 4.20 TPSA 106.7	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2F)c1[N+]…`
CHEMBL3408315	P32754	7.00	328.4 Da LogP 1.77 TPSA 82.0	✓ Ro5	✓ Clean	`Cn1ncc(C(=O)c2ccc3c(c2)n(C(C)(C)C)c(=O)n3C)c1O`
CHEMBL3408318	P32754	7.00	312.3 Da LogP 1.34 TPSA 82.0	✓ Ro5	✓ Clean	`Cn1ncc(C(=O)c2ccc3c(c2)n(C2CC2)c(=O)n3C)c1O`
CHEMBL4574113	P32754	6.99	388.8 Da LogP 5.11 TPSA 63.6	1 viol.	✓ Clean	`Cc1c(C(=O)C2=C(O)CCCC2=O)ccc(Cl)c1OCc1ccc(F)cc1`
CHEMBL4539445	P32754	6.98	478.3 Da LogP 5.07 TPSA 106.7	1 viol.	✓ Clean	`CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2[N+](=…`
CHEMBL4565020	P32754	6.97	450.3 Da LogP 5.47 TPSA 106.7	1 viol.	✓ Clean	`CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2[N+](…`
CHEMBL26162	Q02110	6.96	168.2 Da LogP 1.58 TPSA 43.4	✓ Ro5	✓ Clean	`CCC(=O)OC1=CC(=O)CCC1`
CHEMBL308315	Q02110	6.96	230.2 Da LogP 2.11 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)C1CC1`
CHEMBL3342430	P32754	6.96	422.9 Da LogP 3.63 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=…`
CHEMBL4571011	P32754	6.92	419.2 Da LogP 4.92 TPSA 63.6	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2F)c1`
CHEMBL3342422	P32754	6.89	453.3 Da LogP 3.44 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Br)cc3)c…`
CHEMBL3408312	P32754	6.89	340.4 Da LogP 2.13 TPSA 82.0	✓ Ro5	✓ Clean	`Cn1ncc(C(=O)c2ccc3c(c2)n(C2CCCC2)c(=O)n3C)c1O`
CHEMBL3408317	P32754	6.89	362.4 Da LogP 2.06 TPSA 82.0	✓ Ro5	✓ Clean	`Cn1ncc(C(=O)c2ccc3c(c2)n(Cc2ccccc2)c(=O)n3C)c1O`
CHEMBL4577367	P32754	6.89	385.3 Da LogP 4.06 TPSA 106.7	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2)c1[N+](…`
CHEMBL4589830	P32754	6.89	370.8 Da LogP 4.98 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1c(C(=O)C2=C(O)CCCC2=O)ccc(Cl)c1OCc1ccccc1`
CHEMBL3408311	P32754	6.85	328.4 Da LogP 1.67 TPSA 82.0	✓ Ro5	✓ Clean	`CC(C)Cn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL4537208	P32754	6.84	391.3 Da LogP 5.32 TPSA 63.6	1 viol.	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1`
CHEMBL4549115	P32754	6.83	374.8 Da LogP 4.81 TPSA 63.6	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2F)c1`
CHEMBL3408322	P32754	6.82	342.4 Da LogP 2.25 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(=O)n(C(C)(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL3342423	P32754	6.81	388.4 Da LogP 2.98 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=…`
CHEMBL169696	Q02110	6.80	261.2 Da LogP 1.72 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]`
CHEMBL3342613	P32754	6.80	444.4 Da LogP 3.26 TPSA 99.2	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(OC(…`
CHEMBL71679	Q02110	6.80	261.2 Da LogP 2.19 TPSA 97.5	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1[N+](=O)[O-]`
CHEMBL3342425	P32754	6.79	402.5 Da LogP 3.29 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=…`
CHEMBL4564075	P32754	6.78	395.4 Da LogP 4.48 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1ccc(COc2cccc(C(=O)C3=C(O)CC(C)CC3=O)c2[N+](=…`
CHEMBL3343185	P32754	6.77	392.4 Da LogP 2.81 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c…`
CHEMBL3408310	P32754	6.77	328.4 Da LogP 1.81 TPSA 82.0	✓ Ro5	✓ Clean	`CCCCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21`
CHEMBL3342417	P32754	6.76	408.8 Da LogP 3.33 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(Cl)c3)c…`
CHEMBL3342429	P32754	6.75	422.9 Da LogP 3.63 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)…`
CHEMBL4582680	P32754	6.75	415.3 Da LogP 5.02 TPSA 63.6	1 viol.	✓ Clean	`CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1`
CHEMBL4538931	P32754	6.70	433.3 Da LogP 5.16 TPSA 63.6	1 viol.	✓ Clean	`CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2)=C(O)…`
CHEMBL3342414	P32754	6.68	404.4 Da LogP 2.68 TPSA 99.2	✓ Ro5	✓ Clean	`COc1ccccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2…`
CHEMBL3342427	P32754	6.66	406.4 Da LogP 3.12 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1cc(F)ccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)c…`
CHEMBL3408323	P32754	6.66	326.4 Da LogP 1.83 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(=O)n(C2CC2)c2cc(C(=O)c3cnn(C)c3O)ccc21`
CHEMBL4539505	P32754	6.66	356.8 Da LogP 4.67 TPSA 63.6	✓ Ro5	✓ Clean	`O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2)c1`
CHEMBL3342421	P32754	6.62	404.4 Da LogP 2.68 TPSA 99.2	✓ Ro5	✓ Clean	`COc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2…`
CHEMBL3342424	P32754	6.62	408.8 Da LogP 3.33 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3)c…`
CHEMBL3342413	P32754	6.61	388.4 Da LogP 2.98 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c…`
CHEMBL3342420	P32754	6.61	392.4 Da LogP 2.81 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(F)cc3)c(…`
CHEMBL166893	Q02110	6.60	284.2 Da LogP 2.83 TPSA 51.2	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1C(F)(F)F`
CHEMBL3408316	P32754	6.60	362.4 Da LogP 2.31 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(=O)n(C)c3ccc(C(=O)c4cnn(C)c4O)cc32)…`

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
ZINC100014475	1.000	329.2 Da LogP 2.73 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O…`
ZINC13836349	1.000	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CC(=O)C=C(OC(=O)C2CC2)C1`
ZINC13836350	1.000	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CC(=O)C=C(OC(=O)C2CC2)C1`
ZINC84558633	0.657	254.3 Da LogP 3.79 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(Oc1cccc(Oc2ccccc2)c1)C1CC1`
ZINC1593509	0.643	236.3 Da LogP 3.15 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCC(c2ccccc2)=C1c1ccccc1`
ZINC100004047	0.625	339.3 Da LogP 1.12 TPSA 128.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[…`
ZINC2514330	0.622	228.2 Da LogP 3.69 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCC1`
ZINC2514375	0.622	242.2 Da LogP 4.08 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCCC1`
ZINC296657	0.619	266.3 Da LogP 3.01 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1ccccc1`
ZINC2514285	0.611	214.2 Da LogP 3.30 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CC1`
ZINC100844736	0.610	275.3 Da LogP 1.64 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)Cc1ccccc1[N+](=O)[O-]`
ZINC2514418	0.605	256.3 Da LogP 4.47 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCCCC1`
ZINC1081134	0.605	235.1 Da LogP 2.31 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
ZINC163532	0.605	233.2 Da LogP 1.85 TPSA 59.8	✓ Ro5	✓ Clean	`CN(C)C(=O)Oc1cc(=O)oc2ccccc12`
ZINC480093	0.605	282.3 Da LogP 3.37 TPSA 65.7	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)Oc1cc(=O)oc2ccccc12`
ZINC103619301	0.604	314.3 Da LogP 2.84 TPSA 60.4	✓ Ro5	✓ Clean	`COc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1=O`
ZINC571371	0.604	297.1 Da LogP 4.27 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1`
ZINC100004255	0.600	328.8 Da LogP 1.86 TPSA 85.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1`
ZINC383640	0.600	212.2 Da LogP 3.16 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(Oc1ccc2ccccc2c1)C1CC1`
ZINC41127985	0.596	298.3 Da LogP 2.53 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F`
ZINC364978	0.595	204.3 Da LogP 3.09 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)C2CCCC2)c1`
ZINC156578	0.594	208.7 Da LogP 3.71 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Cl)C1CCCC1`
ZINC168761	0.593	295.2 Da LogP 4.78 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1`
ZINC42112989	0.593	296.2 Da LogP 3.67 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1`
ZINC109033	0.591	233.1 Da LogP 2.82 TPSA 60.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
ZINC2506794	0.591	234.1 Da LogP 1.71 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
ZINC5465706	0.591	252.3 Da LogP 3.90 TPSA 39.4	✓ Ro5	✓ Clean	`O=C(Oc1ccc2oc3ccccc3c2c1)C1CC1`
ZINC43560616	0.588	253.1 Da LogP 3.82 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Br)C1CCCC1`
ZINC84537129	0.588	239.1 Da LogP 3.43 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Br)C1CCC1`
ZINC7603944	0.580	307.1 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2ccc(Br)cc2)c1`
ZINC1580097	0.579	274.7 Da LogP 2.08 TPSA 52.7	✓ Ro5	✓ Clean	`Cc1nc2c(cnn2C)c(=O)n1-c1cccc(Cl)c1`
ZINC3310940	0.579	283.2 Da LogP 3.93 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(Oc1cccc(Br)c1)C1CCCCC1`
ZINC477015	0.579	306.3 Da LogP 3.69 TPSA 69.7	✓ Ro5	✓ Clean	`O=c1cc(Oc2cc(=O)oc3ccccc23)c2ccccc2o1`
ZINC138567018	0.578	260.3 Da LogP 2.42 TPSA 60.4	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1C(=O)[C@@H]1CCCCC1=O`
ZINC138567151	0.578	260.3 Da LogP 2.42 TPSA 60.4	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1C(=O)[C@H]1CCCCC1=O`
ZINC2205960	0.578	356.4 Da LogP 4.53 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)C(c1ccccc1)c1ccccc1`
ZINC459195	0.578	306.3 Da LogP 3.76 TPSA 69.7	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1cc2ccccc2o1`
ZINC465273	0.578	284.2 Da LogP 3.15 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1ccc(F)cc1`
ZINC547056	0.578	256.2 Da LogP 2.61 TPSA 69.7	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1ccco1`
ZINC2514416	0.576	222.7 Da LogP 4.10 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Cl)C1CCCCC1`
ZINC254854688	0.576	224.3 Da LogP 4.35 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)OC1=CCCCCCCCCCC1`
ZINC4791841	0.576	224.3 Da LogP 4.35 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O/C1=C\CCCCCCCCCC1`
ZINC49819878	0.576	225.1 Da LogP 3.04 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Br)C1CC1`
ZINC5663730	0.576	224.3 Da LogP 4.35 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O/C1=C/CCCCCCCCCC1`
ZINC83779138	0.576	236.7 Da LogP 4.49 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Cl)C1CCCCCC1`
ZINC153754	0.575	234.7 Da LogP 1.44 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1`
ZINC19202593	0.575	202.3 Da LogP 2.63 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1CCCC[C@@H]1C(=O)c1ccccc1`
ZINC88389	0.575	202.3 Da LogP 2.63 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1CCCC[C@H]1C(=O)c1ccccc1`
ZINC97062515	0.575	224.3 Da LogP 2.85 TPSA 43.4	✓ Ro5	✓ Clean	`CC(C)CC(=O)OC1=CC(=O)CC(C)(C)C1`
ZINC1219088	0.571	376.2 Da LogP 3.61 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(C)nc3ccc(I)cc3c2=O)c1`

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.