Protein profile

PA1524

xanthine dehydrogenase

Genome: NC_002516.2

Gene: PA1524 xdhA Structure source: AlphaFold UniProt Q9I3I9

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Amino acids 484

Annotations 8

Features 39

PDB binders 23

Druggability 0.322

Overview

Basic information about this protein and its source genome.

Accession: PA1524
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1524 xdhA
Status: annotated
Amino acids: 484
Structure source: AlphaFold

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0005506 Binding to an iron (Fe) ion. GO:0004854 Catalysis of the reaction: xanthine + NAD+ + H2O = urate + NADH + H+. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.059
Human E-value: 6.4300000000000006e-27
Gut microbiome off-target: hit
Essential (DEG): N
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 0.322

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0005506 Binding to an iron (Fe) ion.
GO:0004854 Catalysis of the reaction: xanthine + NAD+ + H2O = urate + NADH + H+.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
GO:0046872 Binding to a metal ion.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

39 records

Show feature table

Start	End	DB	Term	Name
366	475	Gene3D	G3DSA:3.30.390.50	-
13	76	Pfam	PF00111	2Fe-2S iron-sulfur cluster binding domain
13	76	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
2	470	NCBIfam	TIGR02963	xanthine dehydrogenase small subunit
2	470	InterPro	IPR014307	Xanthine dehydrogenase, small subunit
248	362	Gene3D	G3DSA:3.30.465.10	-
248	362	InterPro	IPR016169	FAD-binding, type PCMH, subdomain 2
3	90	SUPERFAMILY	SSF54292	2Fe-2S ferredoxin-like
3	90	InterPro	IPR036010	2Fe-2S ferredoxin-like superfamily
368	473	SUPERFAMILY	SSF55447	CO dehydrogenase flavoprotein C-terminal domain-like
368	473	InterPro	IPR036683	CO dehydrogenase flavoprotein, C-terminal domain superfamily
192	365	ProSiteProfiles	PS51387	PCMH-type FAD-binding domain profile.
192	365	InterPro	IPR016166	FAD-binding domain, PCMH-type
1	90	ProSiteProfiles	PS51085	2Fe-2S ferredoxin-type iron-sulfur binding domain profile.
1	90	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
39	47	ProSitePatterns	PS00197	2Fe-2S ferredoxin-type iron-sulfur binding region signature.
39	47	InterPro	IPR006058	2Fe-2S ferredoxin, iron-sulphur binding site
4	471	PANTHER	PTHR11908	XANTHINE DEHYDROGENASE
4	471	InterPro	IPR016208	Aldehyde oxidase/xanthine dehydrogenase
201	247	Gene3D	G3DSA:3.30.43.10	-
201	247	InterPro	IPR016167	FAD-binding, type PCMH, subdomain 1
370	471	Pfam	PF03450	CO dehydrogenase flavoprotein C-terminal domain
370	471	InterPro	IPR005107	CO dehydrogenase flavoprotein, C-terminal
1	89	Gene3D	G3DSA:3.10.20.30	-
1	89	InterPro	IPR012675	Beta-grasp domain superfamily
90	195	Gene3D	G3DSA:1.10.150.120	-
199	362	Pfam	PF00941	FAD binding domain in molybdopterin dehydrogenase
199	362	InterPro	IPR002346	Molybdopterin dehydrogenase, FAD-binding
184	361	SUPERFAMILY	SSF56176	FAD-binding/transporter-associated domain-like
184	361	InterPro	IPR036318	FAD-binding, type PCMH-like superfamily
1	484	PIRSF	PIRSF036557	XdhA_RC
1	484	InterPro	IPR012175	Xanthine dehydrogenase, small subunit, bacteria
97	201	SUPERFAMILY	SSF47741	CO dehydrogenase ISP C-domain like
97	201	InterPro	IPR036884	[2Fe-2S]-binding domain superfamily
2	77	CDD	cd00207	fer2
2	77	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
370	471	SMART	SM01092	CO_deh_flav_C_2
86	158	Pfam	PF01799	[2Fe-2S] binding domain
86	158	InterPro	IPR002888	[2Fe-2S]-binding

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 PA1524	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
6				0.322
1				0.218

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.

173 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
141	1JRP	O54050	152.1 Da LogP -1.11 TPSA 94.4	✓ Ro5	✓ Clean	`C1=C2C(=NC(=O)NC2=O)NN1`
290	3B9J	P80457	150.1 Da LogP -0.05 TPSA 74.4	✓ Ro5	✓ Clean	`CC1=NC(=O)Nc2c1nc[nH]2`
FES	1FIQ	P80457	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FYO	3AM9	P80457	296.2 Da LogP -0.54 TPSA 144.4	✓ Ro5	✓ Clean	`C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N`
FYX	1V97	P80457	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N`
GUN	3NVW	P80457	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
HHR	2W54	O54050	193.2 Da LogP -1.21 TPSA 117.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CO`
HPA	3NRZ	P80457	136.1 Da LogP -0.35 TPSA 74.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)N=CNC2=O`
I3A	3NVZ	P80457	145.2 Da LogP 1.98 TPSA 32.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C=O`
LUZ	3ETR	P80457	164.1 Da LogP -0.99 TPSA 91.5	✓ Ro5	✓ Clean	`c1cnc2c(n1)C(=O)NC(=O)N2`
LZU	4UHX	Q06278	370.6 Da LogP 5.89 TPSA 6.5	1 viol.	✓ Clean	`CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC`
MLI	4UHW	Q06278	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MOM	3EUB	P80457	144.9 Da LogP -0.80 TPSA 54.4	✓ Ro5	✓ Clean	`O[Mo](=O)=O`
MOS	4UHW	Q06278	161.0 Da LogP 0.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo](=O)S`
MTE	1FIQ	P80457	395.4 Da LogP -0.54 TPSA 171.8	1 viol.	✓ Clean	`C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(…`
PM6	3NS1	P80457	152.2 Da LogP 0.64 TPSA 54.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)S`
QUE	3NVY	P80457	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
RMO	3SR6	P80457	251.9 Da LogP -0.48 TPSA 46.5	✓ Ro5	✓ Clean	`O[As]1O[Mo](=O)S1`
SAL	1FIQ	P80457	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
TEI	1N5X	P80457	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O`
XAN	3EUB	P80457	152.1 Da LogP -1.06 TPSA 94.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=O)N2`
XAX	3AX7	P80457	554.4 Da LogP -0.03 TPSA 209.1	3 viol.	✓ Clean	`C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(…`
YSH	1VDV	P80457	299.3 Da LogP 2.87 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O`

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
CHEMBL5417928	P47989	9.42	372.8 Da LogP 4.72 TPSA 79.3	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)sc1C(=O)O`
CHEMBL3127130	P47989	9.30	309.3 Da LogP 1.80 TPSA 128.6	✓ Ro5	Alert	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C#N`
CHEMBL3331617	P80457	9.05	347.2 Da LogP 2.25 TPSA 83.2	✓ Ro5	✓ Clean	`C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N`
CHEMBL5436777	P47989	9.00	359.4 Da LogP 2.83 TPSA 103.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(-n3cnnn3)c2)sc1C(=O)O`
CHEMBL3127137	P47989	8.90	352.3 Da LogP 2.94 TPSA 104.8	✓ Ro5	Alert	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C(F)(F)F`
CHEMBL5408075	P80457	8.88	365.3 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5395447	P80457	8.87	328.4 Da LogP 3.79 TPSA 83.2	✓ Ro5	✓ Clean	`CCC1(C)Cc2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c2O1`
CHEMBL5405574	P80457	8.85	354.4 Da LogP 4.33 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(c2)CC2(CCCCC2)O3)sc1C(=O)O`
CHEMBL3127131	P47989	8.80	318.8 Da LogP 2.58 TPSA 104.8	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N`
CHEMBL5436044	P80457	8.78	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N`
CHEMBL5397261	P80457	8.77	367.3 Da LogP 3.35 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccccc3)c(C#N)c2)[se]c1C(=O)O`
6FP	P80457	8.75	191.2 Da LogP -0.89 TPSA 114.6	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)C=O`
CHEMBL5395248	P80457	8.73	429.3 Da LogP 4.52 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(I)c3c(c2)CCC(C)(C)O3)sc1C(=O)O`
CHEMBL5433943	P80457	8.73	300.3 Da LogP 3.01 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(c2)CC(C)O3)sc1C(=O)O`
CHEMBL3331615	P47989	8.69	363.3 Da LogP 2.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3652801	P80457	8.68	317.3 Da LogP 3.68 TPSA 78.9	✓ Ro5	✓ Clean	`N#Cc1cn(CC2CC2)c2ccc(-c3cc(C(=O)O)ccn3)cc12`
CHEMBL3667695	P80457	8.68	362.3 Da LogP 3.18 TPSA 112.5	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(OCC(=O)O)cc1`
CHEMBL3331613	P47989	8.64	335.2 Da LogP 2.08 TPSA 83.2	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N`
CHEMBL3667751	P80457	8.64	284.3 Da LogP 3.08 TPSA 75.2	✓ Ro5	✓ Clean	`CC(C)COc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL5859235	P47989	8.64	379.3 Da LogP 3.57 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SC(C)(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL172682	P80457	8.62	229.2 Da LogP 1.15 TPSA 99.1	✓ Ro5	✓ Clean	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O`
CHEMBL3331621	P47989	8.62	349.2 Da LogP 2.47 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6006144	P47989	8.60	368.3 Da LogP 2.75 TPSA 86.9	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccncc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6026148	P47989	8.60	334.2 Da LogP 1.75 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(N(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6053486	P47989	8.59	379.3 Da LogP 3.43 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5406768	P80457	8.58	328.4 Da LogP 3.79 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(c2)CCC(C)(C)O3)sc1C(=O)O`
CHEMBL5829928	P47989	8.58	401.7 Da LogP 4.00 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccc(Cl)cc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3663164	P80457	8.57	362.3 Da LogP 3.18 TPSA 112.5	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCC(=O)O)c1`
CHEMBL5967647	P47989	8.57	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1`
CHEMBL5801374	P47989	8.56	417.3 Da LogP 4.50 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3cccc4ccccc34)c(C#N)c2)[se]c1C(=…`
CHEMBL5821455	P47989	8.56	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)O`
CHEMBL3652781	P80457	8.55	306.3 Da LogP 2.81 TPSA 83.8	✓ Ro5	✓ Clean	`N#Cc1cn(CC2CC2)c2ccc(-n3cc(C(=O)O)cn3)cc12`
CHEMBL3331618	P47989	8.54	397.3 Da LogP 3.26 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCc3ccccc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3331622	P47989	8.53	361.3 Da LogP 2.47 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC3CC3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3402699	P47989	8.52	341.4 Da LogP 3.20 TPSA 99.1	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O`
CHEMBL3628190	P80457	8.52	315.3 Da LogP 2.84 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N`
CHEMBL3628191	P80457	8.52	315.3 Da LogP 2.84 TPSA 108.4	✓ Ro5	✓ Clean	`CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N`
CHEMBL6061080	P47989	8.52	415.3 Da LogP 3.50 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc…`
CHEMBL5406281	P47989	8.51	359.4 Da LogP 4.84 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3[nH]c(-c4ccccc4)cc3c2)sc1C(=O…`
CHEMBL5778342	P47989	8.51	413.4 Da LogP 3.98 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SCc3ccccc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6051977	P47989	8.51	406.3 Da LogP 3.87 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(F)(F)F)c2)[se]c1C(=O)O`
CHEMBL3667860	P80457	8.49	285.3 Da LogP 2.45 TPSA 99.1	✓ Ro5	✓ Clean	`CC(C)(C)c1nn(-c2ccc(C(=O)O)c(O)c2)cc1C#N`
CHEMBL5935428	P47989	8.49	427.3 Da LogP 3.37 TPSA 92.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc…`
CHEMBL1079332	P80457	8.48	297.3 Da LogP 2.45 TPSA 106.8	✓ Ro5	✓ Clean	`COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]`
CHEMBL3331616	P47989	8.48	377.3 Da LogP 3.11 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3652780	P80457	8.47	294.3 Da LogP 2.98 TPSA 83.8	✓ Ro5	✓ Clean	`CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL5437185	P47989	8.46	385.4 Da LogP 3.31 TPSA 97.4	✓ Ro5	✓ Clean	`COCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21`
CHEMBL5886710	P47989	8.46	427.3 Da LogP 3.37 TPSA 92.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)c(…`
CHEMBL3667755	P80457	8.44	254.3 Da LogP 3.00 TPSA 66.0	✓ Ro5	✓ Clean	`CCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL468704	P80457	8.43	339.4 Da LogP 3.48 TPSA 106.8	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)…`
CHEMBL3652785	P80457	8.42	310.3 Da LogP 2.04 TPSA 93.1	✓ Ro5	✓ Clean	`COCCn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL5918303	P47989	8.42	457.3 Da LogP 3.38 TPSA 101.7	✓ Ro5	✓ Clean	`COc1cc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc(…`
CHEMBL165064	P80457	8.40	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O`
CHEMBL2322167	P80457	8.40	298.3 Da LogP 2.73 TPSA 105.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N`
CHEMBL3663159	P80457	8.40	348.4 Da LogP 3.09 TPSA 95.5	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(OCCO)cc1`
CHEMBL3667752	P80457	8.40	286.3 Da LogP 2.07 TPSA 84.5	✓ Ro5	✓ Clean	`COCCOc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL3667773	P80457	8.39	256.3 Da LogP 2.45 TPSA 75.2	✓ Ro5	✓ Clean	`CCOc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL4203776	P80457	8.38	296.3 Da LogP 2.43 TPSA 82.1	✓ Ro5	Alert	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCCC1`
CHEMBL4445985	P80457	8.38	326.4 Da LogP 2.55 TPSA 122.8	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N`
CHEMBL3652783	P80457	8.35	308.3 Da LogP 3.05 TPSA 83.8	✓ Ro5	✓ Clean	`CC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL3652788	P80457	8.34	320.4 Da LogP 3.51 TPSA 83.8	✓ Ro5	✓ Clean	`N#Cc1cn(C2CCCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12`
CHEMBL3652796	P80457	8.34	314.3 Da LogP 3.01 TPSA 103.2	✓ Ro5	✓ Clean	`CC(C)n1cc([N+](=O)[O-])c2cc(-n3cc(C(=O)O)cn3)cc…`
CHEMBL3663148	P80457	8.34	348.4 Da LogP 3.70 TPSA 84.5	✓ Ro5	✓ Clean	`COCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL6017888	P47989	8.34	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)c1`
CHEMBL1079334	P80457	8.33	301.7 Da LogP 3.10 TPSA 97.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1Cl`
CHEMBL3652792	P80457	8.32	320.4 Da LogP 3.12 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1nn(-c2ccc3c(c2)c(C#N)cn3CC2CC2)cc1C(=O)O`
CHEMBL1077405	P80457	8.31	319.4 Da LogP 3.44 TPSA 87.5	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N`
CHEMBL3663150	P80457	8.31	348.4 Da LogP 3.70 TPSA 84.5	✓ Ro5	✓ Clean	`COCOc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1`
CHEMBL5745192	P47989	8.31	395.3 Da LogP 3.91 TPSA 74.0	✓ Ro5	✓ Clean	`CCc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1`
CHEMBL2322147	P80457	8.30	328.3 Da LogP 1.79 TPSA 142.3	✓ Ro5	✓ Clean	`CC(C)(COc1ccc(-c2cc(O)nc(N)n2)cc1C#N)C(=O)O`
CHEMBL2322149	P80457	8.30	362.3 Da LogP 2.58 TPSA 142.3	✓ Ro5	✓ Clean	`N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccc(C(=O)O)cc1`
CHEMBL3652784	P80457	8.30	322.4 Da LogP 3.44 TPSA 83.8	✓ Ro5	✓ Clean	`CC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL3652808	P80457	8.30	294.3 Da LogP 3.05 TPSA 94.7	✓ Ro5	✓ Clean	`CC(C)c1cc2cc(-n3cc(C(=O)O)cn3)cc(C#N)c2[nH]1`
CHEMBL3703410	P80457	8.30	278.3 Da LogP 2.91 TPSA 86.2	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2ccccc12`
CHEMBL5423539	P47989	8.30	339.4 Da LogP 4.36 TPSA 78.9	✓ Ro5	✓ Clean	`CCCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21`
CHEMBL5428004	P47989	8.30	325.4 Da LogP 3.97 TPSA 78.9	✓ Ro5	✓ Clean	`CCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21`
CHEMBL5433112	P47989	8.30	297.3 Da LogP 3.18 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O`
GEN	Q06278	8.30	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O`
CHEMBL3663163	P80457	8.29	362.3 Da LogP 3.18 TPSA 112.5	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCC(=O)O`
CHEMBL3667731	P80457	8.29	332.3 Da LogP 3.41 TPSA 103.3	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1`
CHEMBL5952502	P47989	8.29	400.3 Da LogP 3.23 TPSA 86.9	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(Sc3ccccn3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3652789	P80457	8.28	312.3 Da LogP 2.93 TPSA 83.8	✓ Ro5	✓ Clean	`CC(CF)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL3667776	P80457	8.28	283.3 Da LogP 1.66 TPSA 94.5	✓ Ro5	✓ Clean	`CN(C)/C=N/c1nn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL3652790	P80457	8.27	322.3 Da LogP 2.36 TPSA 93.1	✓ Ro5	✓ Clean	`N#Cc1cn(C2CCOC2)c2ccc(-n3cc(C(=O)O)cn3)cc12`
CHEMBL3663142	P80457	8.26	320.3 Da LogP 3.13 TPSA 106.5	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1O`
CHEMBL3663140	P80457	8.24	319.3 Da LogP 3.02 TPSA 88.1	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1OCc1ccccc1`
CHEMBL4208142	P80457	8.24	282.3 Da LogP 2.04 TPSA 82.1	✓ Ro5	Alert	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCC1`
CHEMBL4217468	P80457	8.24	298.3 Da LogP 2.53 TPSA 82.2	✓ Ro5	Alert	`CC(C)CN(C)c1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
CHEMBL3628192	P80457	8.22	315.3 Da LogP 2.70 TPSA 108.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O`
CHEMBL3652782	P80457	8.22	292.3 Da LogP 2.73 TPSA 83.8	✓ Ro5	✓ Clean	`N#Cc1cn(C2CC2)c2ccc(-n3cc(C(=O)O)cn3)cc12`
CHEMBL3652800	P80457	8.21	305.3 Da LogP 3.85 TPSA 78.9	✓ Ro5	✓ Clean	`CC(C)n1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21`
CHEMBL3652803	P80457	8.21	323.3 Da LogP 3.80 TPSA 78.9	✓ Ro5	✓ Clean	`CC(CF)n1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21`
CHEMBL3667815	P80457	8.21	304.3 Da LogP 3.42 TPSA 86.2	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1`
CHEMBL1078763	P80457	8.17	299.3 Da LogP 3.60 TPSA 67.3	✓ Ro5	✓ Clean	`c1ccc(-c2cc(-c3n[nH]c(-c4ccncc4)n3)ccn2)cc1`
CHEMBL3652786	P80457	8.17	308.3 Da LogP 3.37 TPSA 83.8	✓ Ro5	✓ Clean	`CCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
CHEMBL4213055	P80457	8.17	296.3 Da LogP 2.43 TPSA 82.2	✓ Ro5	✓ Clean	`CC1CCCN1c1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
CHEMBL3652787	P80457	8.16	306.3 Da LogP 3.12 TPSA 83.8	✓ Ro5	✓ Clean	`N#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12`
CHEMBL170303	P80457	8.15	285.3 Da LogP 2.48 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
CHEMBL3663144	P80457	8.15	318.3 Da LogP 3.63 TPSA 75.2	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1`
CHEMBL3663147	P80457	8.15	270.2 Da LogP 1.40 TPSA 108.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N`

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
ZINC13536586	1.000	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1`
ZINC19228902	1.000	404.0 Da LogP 3.94 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`
ZINC44027	1.000	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC5423	1.000	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC5732268	1.000	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O`
ZINC68266912	1.000	294.3 Da LogP 2.98 TPSA 83.8	✓ Ro5	✓ Clean	`CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21`
ZINC7343	1.000	299.3 Da LogP 2.87 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
ZINC5733537	0.854	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1`
ZINC406217	0.850	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2cc(Cl)ccc21`
ZINC3188	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC9240	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC81991167	0.830	330.4 Da LogP 3.81 TPSA 72.2	✓ Ro5	✓ Clean	`COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC5732364	0.829	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1`
ZINC5998597	0.829	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O`
ZINC5998596	0.810	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC17429362	0.806	207.2 Da LogP -1.17 TPSA 117.8	✓ Ro5	✓ Clean	`Nc1nc2ncc(CCO)nc2c(=O)[nH]1`
ZINC22454510	0.805	369.5 Da LogP 3.29 TPSA 30.0	✓ Ro5	Alert	`OCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1`
ZINC19796018	0.800	374.0 Da LogP 4.58 TPSA 9.7	✓ Ro5	✓ Clean	`CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`
ZINC22011862	0.800	344.4 Da LogP 4.20 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC10402	0.784	284.4 Da LogP 4.24 TPSA 6.5	✓ Ro5	Alert	`CN(C)CCCN1c2ccccc2Sc2ccccc21`
ZINC5640267	0.773	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O`
ZINC5999148	0.773	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)ccc1O`
ZINC1758743	0.762	302.4 Da LogP 4.38 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(F)cc21`
ZINC885163341	0.759	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC150226103	0.755	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC140968743	0.750	335.4 Da LogP 3.55 TPSA 96.7	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(=O)O)c2)sc1C(=O)O`
ZINC885163362	0.745	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC14436790	0.744	374.3 Da LogP 2.91 TPSA 107.6	✓ Ro5	✓ Clean	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC`
ZINC3870887	0.744	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O`
ZINC5317531	0.744	300.4 Da LogP 3.95 TPSA 26.7	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(O)cc21`
ZINC5733532	0.744	328.3 Da LogP 3.19 TPSA 78.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1`
ZINC3158836	0.743	222.3 Da LogP 2.53 TPSA 54.5	✓ Ro5	✓ Clean	`c1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1`
ZINC1638844	0.738	277.8 Da LogP 3.94 TPSA 23.5	✓ Ro5	✓ Clean	`OCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC113901947	0.736	432.5 Da LogP 4.98 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(-c3nc(C)c(C(=O)O)s3)c2)s…`
ZINC189552	0.735	232.2 Da LogP 1.47 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O`
ZINC1717860	0.733	334.9 Da LogP 4.60 TPSA 26.7	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21`
ZINC113662840	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC113662842	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC115956690	0.722	334.4 Da LogP 2.95 TPSA 102.5	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(N)=O)c2)sc1C(=O)O`
ZINC19203912	0.720	437.5 Da LogP 4.31 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1`
ZINC20445616	0.718	203.2 Da LogP 1.48 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1[nH]c(-c2cccnc2)nc1C(=O)O`
ZINC96028281	0.714	319.4 Da LogP 3.66 TPSA 76.5	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C=O)c2)sc1C(=O)O`
ZINC1731589	0.711	330.5 Da LogP 4.96 TPSA 6.5	✓ Ro5	✓ Clean	`CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2`
ZINC488	0.711	314.5 Da LogP 4.25 TPSA 15.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2`
ZINC505406	0.711	282.3 Da LogP 2.55 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OC`
ZINC38068154	0.711	241.2 Da LogP 3.06 TPSA 61.1	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc(C(=O)O)c(F)c2)c1`
ZINC65349646	0.711	257.7 Da LogP 3.58 TPSA 61.1	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1`
ZINC6403319	0.708	328.3 Da LogP 2.61 TPSA 98.4	✓ Ro5	✓ Clean	`COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O`
ZINC1673962	0.707	290.8 Da LogP 4.29 TPSA 29.3	✓ Ro5	✓ Clean	`NCCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC22446634	0.706	411.6 Da LogP 3.49 TPSA 47.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2`

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.