Protein target profile

PA1523

xanthine dehydrogenase

Genome: NC_002516.2

Gene: PA1523 xdhB 3D evidence: AlphaFold DB model UniProt Q9I3J0

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Length 799

Pocket druggability 0.696

Ligand records 170

EC / GO 0 / 4

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

3 signals

How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession: PA1523
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1523 xdhB
Status: annotated
Amino acids: 799
3D evidence: AlphaFold DB model

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:0005506 Binding to an iron (Fe) ion. GO:0030151 Binding to a molybdenum ion (Mo). 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.

Target profile

Computed evidence for target prioritization.

Human off-target: Hit
Human identity (%): 49.682
Human E-value: 1.2200000000000001e-43
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: Cytoplasmic

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.696

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSNHRKPHKSQEELADLFRAELTTGVGRSVKHESAPKHVSGEAIYIDDRLEFPNQLHVYARLSERAHARITRLDVTPCYQFPGVAIALTAADVPGQLDIGPVVAGDPLLADGKVEYVGQMVLAVAADSLETARKAAMAAIVEYEDLEPVLDVVEALRKRHFVLDSHQHRIGDSAAALAGAPHRLQGTLHIGGQEHFYLETQISSVMPSEDGGMIVYCSTQNPTEVQKLVAEVLGVSFNRIVIDMRRMGGGFGGKETQAAAPACLCAVVAYHTGRPAKMRLPRMEDMQITGKRHPFYVEYDVGFDDDGRLHGIQIDLAGNCGYSPDLSGSIVDRAMFHSDNAYFLGNATINGHRCKTNTASNTAYRGFGGPQGMVAIEEIMDAVARSLGKDPLEVRKLNYYGKDERNVTHYHQTVEHNLLAEMTAELEASSEYARRREEIRAFNAASPVLKKGLALTPVKFGISFTATFLNQAGALIHIYTDGSIHLNHGGTEMGQGLNTKVAQVVAEVFQVDVERIQITATNTDKVPNTSPTAASSGTDLNGKAAQNAAETIKRRLVEFAARHWKVSEEDIEFRNNQVRIRELILPFEELIQQAYFGQVSLSSTGFYRTPKIFYDREQARGRPFYYFAYGAACSEVIVDTLTGEYRMLRTDILHDVGDSLNPAIDIGQVEGGFVQGMGWLTMEELVWNAKGKLMTSGPASYKIPAVADMPLDLRVKLLENRKNPEQTVFHSKAVGEPPFMLGISVWCAIKDAVASLADYRAQPAIDAPATPERVLWGVEQMRRLKAAQAQAADAAVEPA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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:0005506 Binding to an iron (Fe) ion.
GO:0030151 Binding to a molybdenum ion (Mo).
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.

24 records

Show feature table

Start	End	DB	Term	Name
40	146	Pfam	PF01315	Aldehyde oxidase and xanthine dehydrogenase, a/b hammerhead domain
40	146	InterPro	IPR000674	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
24	148	SUPERFAMILY	SSF54665	CO dehydrogenase molybdoprotein N-domain-like
24	148	InterPro	IPR036856	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead superfamily
169	402	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
195	289	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
426	710	Pfam	PF20256	Molybdopterin cofactor-binding domain
426	710	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
466	612	FunFam	G3DSA:3.30.365.10:FF:000002	Xanthine dehydrogenase oxidase
25	774	PANTHER	PTHR45444	XANTHINE DEHYDROGENASE
25	774	InterPro	IPR016208	Aldehyde oxidase/xanthine dehydrogenase
429	774	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
148	780	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
148	780	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
40	147	SMART	SM01008	Ald_Xan_dh_C_2
40	147	InterPro	IPR000674	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
26	782	NCBIfam	TIGR02965	xanthine dehydrogenase molybdopterin binding subunit
26	782	InterPro	IPR014309	Xanthine dehydrogenase, molybdopterin binding subunit
466	624	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
11	146	Gene3D	G3DSA:3.90.1170.50	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
522	541	MobiDBLite	mobidb-lite	consensus disorder prediction
167	399	Pfam	PF02738	Molybdopterin cofactor-binding domain
167	399	InterPro	IPR008274	Aldehyde oxidase/xanthine dehydrogenase, first molybdopterin binding domain
195	289	FunFam	G3DSA:3.30.365.10:FF:000001	Xanthine dehydrogenase oxidase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB PA1523	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.696

Show in viewer

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.

170 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 170 via homologs

Structural ligands 20 0 loaded crystals

Bioactive compounds 100 50 ZINC proposed compounds

Drug-like & clean 160 8 PAINS alerts

Best available ligand signal

141 PDB via homolog 152.1 Da · LogP -1.11 · TPSA 94.4 Open detail RCSB PDB

Detail RCSB PDB 141 PDB via homolog

Detail RCSB PDB 290 PDB via homolog

Detail RCSB PDB FES PDB via homolog

Detail RCSB PDB FYO PDB via homolog

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 RCSB PDB	1JRP	O54051	152.1 Da LogP -1.11 TPSA 94.4	✓ Ro5	✓ Clean	`C1=C2C(=NC(=O)NC2=O)NN1`
290 RCSB PDB	3B9J	P80457	150.1 Da LogP -0.05 TPSA 74.4	✓ Ro5	✓ Clean	`CC1=NC(=O)Nc2c1nc[nH]2`
FES RCSB PDB	1FIQ	P80457	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FYO RCSB PDB	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 RCSB PDB	1V97	P80457	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N`
GUN RCSB PDB	3NVW	P80457	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
HHR RCSB PDB	2W54	O54051	193.2 Da LogP -1.21 TPSA 117.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CO`
HPA RCSB PDB	3NRZ	P80457	136.1 Da LogP -0.35 TPSA 74.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)N=CNC2=O`
I3A RCSB PDB	3NVZ	P80457	145.2 Da LogP 1.98 TPSA 32.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C=O`
LUZ RCSB PDB	3ETR	P80457	164.1 Da LogP -0.99 TPSA 91.5	✓ Ro5	✓ Clean	`c1cnc2c(n1)C(=O)NC(=O)N2`
MOM RCSB PDB	3EUB	P80457	144.9 Da LogP -0.80 TPSA 54.4	✓ Ro5	✓ Clean	`O[Mo](=O)=O`
MOS RCSB PDB	1FIQ	P80457	161.0 Da LogP 0.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo](=O)S`
MTE RCSB PDB	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 RCSB PDB	3NS1	P80457	152.2 Da LogP 0.64 TPSA 54.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)S`
QUE RCSB PDB	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 RCSB PDB	3SR6	P80457	251.9 Da LogP -0.48 TPSA 46.5	✓ Ro5	✓ Clean	`O[As]1O[Mo](=O)S1`
SAL RCSB PDB	1FIQ	P80457	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
TEI RCSB PDB	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 RCSB PDB	3EUB	P80457	152.1 Da LogP -1.06 TPSA 94.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=O)N2`
XAX RCSB PDB	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(…`

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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.62	229.2 Da LogP 1.15 TPSA 99.1	✓ Ro5	✓ Clean	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O`
CHEMBL3331621 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P47989	8.56	417.3 Da LogP 4.50 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3cccc4ccccc34)c(C#N)c2)[se]c1C(=…`
CHEMBL5821455 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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(…`
YSH ChEMBL	P80457	8.46	299.3 Da LogP 2.87 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O`
CHEMBL3667755 ChEMBL	P80457	8.44	254.3 Da LogP 3.00 TPSA 66.0	✓ Ro5	✓ Clean	`CCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL468704 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.40	286.3 Da LogP 2.07 TPSA 84.5	✓ Ro5	✓ Clean	`COCCOc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL3667773 ChEMBL	P80457	8.39	256.3 Da LogP 2.45 TPSA 75.2	✓ Ro5	✓ Clean	`CCOc1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL4203776 ChEMBL	P80457	8.38	296.3 Da LogP 2.43 TPSA 82.1	✓ Ro5	Alert	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCCC1`
CHEMBL4445985 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.34	348.4 Da LogP 3.70 TPSA 84.5	✓ Ro5	✓ Clean	`COCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N`
CHEMBL6017888 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P47989	8.30	297.3 Da LogP 3.18 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O`
CHEMBL3663163 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.24	319.3 Da LogP 3.02 TPSA 88.1	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1OCc1ccccc1`
CHEMBL4208142 ChEMBL	P80457	8.24	282.3 Da LogP 2.04 TPSA 82.1	✓ Ro5	Alert	`N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCC1`
CHEMBL4217468 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.17	299.3 Da LogP 3.60 TPSA 67.3	✓ Ro5	✓ Clean	`c1ccc(-c2cc(-c3n[nH]c(-c4ccncc4)n3)ccn2)cc1`
CHEMBL3652786 ChEMBL	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 ChEMBL	P80457	8.17	296.3 Da LogP 2.43 TPSA 82.2	✓ Ro5	✓ Clean	`CC1CCCN1c1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
CHEMBL3652787 ChEMBL	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 ChEMBL	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 ChEMBL	P80457	8.15	318.3 Da LogP 3.63 TPSA 75.2	✓ Ro5	✓ Clean	`N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1`
CHEMBL3663147 ChEMBL	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 ZINC	1.000	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1`
ZINC19228902 ZINC	1.000	404.0 Da LogP 3.94 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`
ZINC5423 ZINC	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 ZINC	1.000	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O`
ZINC68266912 ZINC	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 ZINC	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 ZINC	0.854	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1`
ZINC3188 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	0.829	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O`
ZINC5998596 ZINC	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 ZINC	0.806	207.2 Da LogP -1.17 TPSA 117.8	✓ Ro5	✓ Clean	`Nc1nc2ncc(CCO)nc2c(=O)[nH]1`
ZINC22454510 ZINC	0.805	369.5 Da LogP 3.29 TPSA 30.0	✓ Ro5	Alert	`OCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1`
ZINC19796018 ZINC	0.800	374.0 Da LogP 4.58 TPSA 9.7	✓ Ro5	✓ Clean	`CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`
ZINC22011862 ZINC	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`
ZINC5640267 ZINC	0.773	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O`
ZINC5999148 ZINC	0.773	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)ccc1O`
ZINC885163341 ZINC	0.759	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC150226103 ZINC	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 ZINC	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 ZINC	0.745	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC14436790 ZINC	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 ZINC	0.744	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O`
ZINC5733532 ZINC	0.744	328.3 Da LogP 3.19 TPSA 78.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1`
ZINC3158836 ZINC	0.743	222.3 Da LogP 2.53 TPSA 54.5	✓ Ro5	✓ Clean	`c1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1`
ZINC1638844 ZINC	0.738	277.8 Da LogP 3.94 TPSA 23.5	✓ Ro5	✓ Clean	`OCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC113901947 ZINC	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 ZINC	0.735	232.2 Da LogP 1.47 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O`
ZINC113662840 ZINC	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 ZINC	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 ZINC	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 ZINC	0.720	437.5 Da LogP 4.31 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1`
ZINC20445616 ZINC	0.718	203.2 Da LogP 1.48 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1[nH]c(-c2cccnc2)nc1C(=O)O`
ZINC96028281 ZINC	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`
ZINC505406 ZINC	0.711	282.3 Da LogP 2.55 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OC`
ZINC38068154 ZINC	0.711	241.2 Da LogP 3.06 TPSA 61.1	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc(C(=O)O)c(F)c2)c1`
ZINC65349646 ZINC	0.711	257.7 Da LogP 3.58 TPSA 61.1	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1`
ZINC6403319 ZINC	0.708	328.3 Da LogP 2.61 TPSA 98.4	✓ Ro5	✓ Clean	`COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O`
ZINC22446634 ZINC	0.706	411.6 Da LogP 3.49 TPSA 47.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2`
ZINC2382313257 ZINC	0.706	464.0 Da LogP 3.96 TPSA 48.4	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)N(CCCN1CCN(CCO)CC1)c1cc(Cl)ccc1S2`
ZINC19364887 ZINC	0.700	410.0 Da LogP 4.00 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3cc(Cl)ccc3Sc3ccsc32)CC1`
ZINC22446680 ZINC	0.698	446.0 Da LogP 4.51 TPSA 36.0	✓ Ro5	✓ Clean	`CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`
ZINC40169658 ZINC	0.694	301.7 Da LogP 3.10 TPSA 97.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1Cl`
ZINC40169730 ZINC	0.694	281.3 Da LogP 2.75 TPSA 97.6	✓ Ro5	✓ Clean	`Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1[N+](=O)[O-]`
ZINC504028313 ZINC	0.694	404.0 Da LogP 3.94 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCN(CCCN2c3ccccc3Sc3c(Cl)cccc32)CC1`
ZINC19366089 ZINC	0.692	451.6 Da LogP 4.70 TPSA 30.0	✓ Ro5	✓ Clean	`OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1`
ZINC14644952 ZINC	0.689	344.3 Da LogP 2.90 TPSA 98.4	✓ Ro5	✓ Clean	`COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC`
ZINC14807565 ZINC	0.689	298.3 Da LogP 3.18 TPSA 68.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1`

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.