KpATCC43816 Protein target profile

H+ antiporter-2 family protein

Accession: VK055_4501

Gene: AIK83039.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GU91

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Length 511

Pocket druggability (P2Rank · AlphaFold DB model) 0.985

Direct ligand evidence 0 143 total records

Functional annotation 0 EC 6 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.98. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on 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 Target 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.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 66.866 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 89.67 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.985

Structure A0A0H3GU91

Pocket Pocket 1

Druggability (FPocket) 0.822

Structure A0A0H3GU91

Pocket Pocket 18

ColabFold model

P2Rank 0.986 · Pocket 1

FPocket 0.997 · Pocket 33

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Prevalence 3.1%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GU91

Chemistry

ChEMBL 4YH ChEMBL 8PR ChEMBL CEL ChEMBL CHEMBL1084589 ChEMBL CHEMBL1085319 ChEMBL CHEMBL1085320 ChEMBL CHEMBL1087296 ChEMBL CHEMBL12089 ChEMBL CHEMBL141664 ChEMBL CHEMBL142493 ChEMBL CHEMBL144721 ChEMBL CHEMBL145203 ChEMBL CHEMBL145666 ChEMBL CHEMBL148216 ChEMBL CHEMBL1502567 ChEMBL CHEMBL1630217 ChEMBL CHEMBL1630218 ChEMBL CHEMBL1642586 ChEMBL CHEMBL1651180 ChEMBL CHEMBL2048632 ChEMBL CHEMBL2158992 ChEMBL CHEMBL2158993 ChEMBL CHEMBL2158994 ChEMBL CHEMBL2158995 ChEMBL CHEMBL2158996 ChEMBL CHEMBL2158997 ChEMBL CHEMBL2158998 ChEMBL CHEMBL2158999 ChEMBL CHEMBL2159000 ChEMBL CHEMBL2159001 ChEMBL CHEMBL2159002 ChEMBL CHEMBL223643 ChEMBL CHEMBL224214 ChEMBL CHEMBL290185 ChEMBL CHEMBL328060 ChEMBL CHEMBL358518 ChEMBL CHEMBL3741903 ChEMBL CHEMBL4161736 ChEMBL CHEMBL4162139 ChEMBL CHEMBL4163342 ChEMBL CHEMBL4164426 ChEMBL CHEMBL4164617 ChEMBL CHEMBL4164737 ChEMBL CHEMBL4167074 ChEMBL CHEMBL4168026 ChEMBL CHEMBL4168315 ChEMBL CHEMBL4168943 ChEMBL CHEMBL4169246 ChEMBL CHEMBL4169284 ChEMBL CHEMBL4169953 ChEMBL CHEMBL4170063 ChEMBL CHEMBL4170066 ChEMBL CHEMBL4171005 ChEMBL CHEMBL4171147 ChEMBL CHEMBL4171241 ChEMBL CHEMBL4171337 ChEMBL CHEMBL4172225 ChEMBL CHEMBL4172372 ChEMBL CHEMBL4172500 ChEMBL CHEMBL4172781 ChEMBL CHEMBL4172832 ChEMBL CHEMBL4174957 ChEMBL CHEMBL4175014 ChEMBL CHEMBL4175717 ChEMBL CHEMBL4176162 ChEMBL CHEMBL422481 ChEMBL CHEMBL434066 ChEMBL CHEMBL4483762 ChEMBL CHEMBL4530442 ChEMBL CHEMBL463095 ChEMBL CHEMBL469266 ChEMBL CHEMBL472329 ChEMBL CHEMBL4764996 ChEMBL CHEMBL487602 ChEMBL CHEMBL5180154 ChEMBL CHEMBL5183287 ChEMBL CHEMBL5184912 ChEMBL CHEMBL5189886 ChEMBL CHEMBL5195700 ChEMBL CHEMBL5197459 ChEMBL CHEMBL519793 ChEMBL CHEMBL5199021 ChEMBL CHEMBL520369 ChEMBL CHEMBL539923 ChEMBL CHEMBL5402153 ChEMBL CHEMBL5409878 ChEMBL CHEMBL5427043 ChEMBL CHEMBL5433605 ChEMBL CHEMBL555456 ChEMBL CHEMBL772 ChEMBL CHEMBL89401 ChEMBL CHEMBL91638 ChEMBL Z80

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MQQQKPLEGAQLVIMTIALSLATFMQVLDSTIANVAIPTIAGNLGSSLSQGTWVITSFGVANAISIPITGWLAKRVGEVKLFLWSTTAFAIASWACGVSNSLTMLIFFRVIQGIVAGPLIPLSQSLLLSNYPPAKRSIALALWSMTVIVAPICGPILGGYISDNYHWGWIFFINVPIGVAVVLMTLQTLRNRETKTEQRRIDGVGLALLIIGIGSLQVMLDRGKELDWFSSNEIIILTIVAVVAISFLIVWELTDDNPIVDLSLFKSRNFTIGCLCISLAYMLYFGAIVLLPQLLQEVYGYTATWAGLASAPVGVIPVILSPIIGRFAHKLDMRRLVTFSFIMYAVCFYWRAWTFEPGMDFGASAWPQFIQGFAVACFFMPLTTITLSGLPPERLAAASSLSNFTRTLAGSIGTSITTTLWTNREALHHAQLTESVTPFNPNAQQIYDQLQGMGMTQQQASGWIAQQITNQGLIISANEIFWISAAIFILLLGLVWFARPPFSAGGGGGAH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015721 The directed movement of bile acid and bile salts into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
13	498	NCBIfam	TIGR00711	DHA2 family efflux MFS transporter permease subunit
13	498	InterPro	IPR004638	Drug resistance transporter EmrB-like
252	271	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
272	291	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	413	Pfam	PF07690	Major Facilitator Superfamily
19	413	InterPro	IPR011701	Major facilitator superfamily
336	353	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
190	200	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
106	128	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
162	166	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
368	390	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
262	504	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
262	504	InterPro	IPR036259	MFS transporter superfamily
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	498	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
101	105	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
234	251	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	364	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
221	231	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
499	511	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
201	219	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
336	353	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
53	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	335	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
480	498	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	33	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
81	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	128	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	499	CDD	cd17503	MFS_LmrB_MDR_like
167	189	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
302	324	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
270	292	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
303	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
232	251	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	390	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
480	498	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	52	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
140	161	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	500	SUPERFAMILY	SSF103473	MFS general substrate transporter
9	500	InterPro	IPR036259	MFS transporter superfamily
73	80	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
50	72	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
79	96	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
140	162	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	503	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
15	503	InterPro	IPR020846	Major facilitator superfamily domain
292	302	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
201	220	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
391	479	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	220	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
129	139	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	220	FunFam	G3DSA:1.20.1720.10:FF:000002	Multidrug resistance protein B

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.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

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

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.985

Likely same site as FPocket 18 3.7 Å 33 shared residues 89% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.563

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Surrounding area

Pocket 3 P2Rank #3

0.47

Likely same site as FPocket 22 4.3 Å 10 shared residues 83% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.09

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Surrounding area

Pocket 5 P2Rank #5

0.083

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #18

0.822 Unusual size

Likely same site as P2Rank 1 3.7 Å 33 shared residues 89% of smaller site

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Surrounding area

Pocket 2 FPocket #22

0.603

Likely same site as P2Rank 3 4.3 Å 10 shared residues 83% of smaller site

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.986

Likely same site as FPocket 33 1.9 Å 37 shared residues 82% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.587

Likely same site as FPocket 5 1.5 Å 14 shared residues 93% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.418

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Surrounding area

Pocket 4 P2Rank #4

0.195

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Surrounding area

Pocket 5 P2Rank #5

0.108

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #33

0.997 Unusual size

Likely same site as P2Rank 1 1.9 Å 37 shared residues 82% of smaller site

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Surrounding area

Pocket 2 FPocket #5

0.867

Likely same site as P2Rank 2 1.5 Å 14 shared residues 93% of smaller site

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Surrounding area

Pocket 3 FPocket #17

0.297

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

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 AF_A0A0H3GU91	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4501	ColabFold	—	—	full sequence	—	Loaded

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.

143 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 93 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 93 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4YH ChEMBL via homolog 454.6 Da · LogP 5.09 · TPSA 64.0 Open detail ChEMBL

8PR ChEMBL via homolog Detail ChEMBL

CEL ChEMBL via homolog Detail ChEMBL

CHEMBL1084589 ChEMBL via homolog Detail ChEMBL

CHEMBL1085319 ChEMBL via homolog Detail ChEMBL

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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.

No PDB ligands found through similar proteins.

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
4YH ChEMBL	A0R5K5	—	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
8PR ChEMBL	P0A0J7	—	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F`
CEL ChEMBL	P0A0J7	—	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
CHEMBL1084589 ChEMBL	P0A0J7	—	468.6 Da LogP 4.23 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=…`
CHEMBL1085319 ChEMBL	P0A0J7	—	454.6 Da LogP 3.92 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)C(…`
CHEMBL1085320 ChEMBL	P0A0J7	—	454.6 Da LogP 3.84 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)C…`
CHEMBL1087296 ChEMBL	P0A0J7	—	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
CHEMBL12089 ChEMBL	P0A0J7	—	371.8 Da LogP 0.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl…`
CHEMBL141664 ChEMBL	P0A0J7	—	324.4 Da LogP 4.16 TPSA 44.8	✓ Ro5	✓ Clean	`C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1`
CHEMBL142493 ChEMBL	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC`
CHEMBL144721 ChEMBL	P0A0J7	—	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1`
CHEMBL145203 ChEMBL	P0A0J7	—	341.4 Da LogP 3.67 TPSA 48.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC`
CHEMBL145666 ChEMBL	P0A0J7	—	314.3 Da LogP 3.31 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL148216 ChEMBL	P0A0J7	—	358.4 Da LogP 3.63 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1`
CHEMBL1502567 ChEMBL	A0R5K5	—	196.2 Da LogP 1.85 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2ccccn12`
CHEMBL1630217 ChEMBL	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH…`
CHEMBL1630218 ChEMBL	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]…`
CHEMBL1642586 ChEMBL	P0A0J7	—	724.7 Da LogP 4.72 TPSA 222.6	3 viol.	✓ Clean	`C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)…`
CHEMBL1651180 ChEMBL	P0A0J7	—	378.5 Da LogP 5.41 TPSA 34.6	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1`
CHEMBL2048632 ChEMBL	P0A0J7	—	452.9 Da LogP 4.88 TPSA 107.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2cc…`
CHEMBL2158992 ChEMBL	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1`
CHEMBL2158993 ChEMBL	P0A0J7	—	385.5 Da LogP 3.55 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC`
CHEMBL2158994 ChEMBL	P0A0J7	—	295.4 Da LogP 3.52 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1`
CHEMBL2158995 ChEMBL	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
CHEMBL2158996 ChEMBL	P0A0J7	—	338.4 Da LogP 3.61 TPSA 72.8	✓ Ro5	✓ Clean	`C=CCOc1ccccc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1`
CHEMBL2158997 ChEMBL	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1`
CHEMBL2158998 ChEMBL	P0A0J7	—	387.5 Da LogP 5.32 TPSA 38.8	1 viol.	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1`
CHEMBL2158999 ChEMBL	P0A0J7	—	338.5 Da LogP 3.59 TPSA 32.8	✓ Ro5	Alert	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1`
CHEMBL2159000 ChEMBL	P0A0J7	—	388.4 Da LogP 4.82 TPSA 61.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2cccc(OC(=O)c3ccccc3)c2)cc(OC…`
CHEMBL2159001 ChEMBL	P0A0J7	—	320.4 Da LogP 3.39 TPSA 53.3	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1`
CHEMBL2159002 ChEMBL	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1`
CHEMBL223643 ChEMBL	P0A0J7	—	1111.3 Da LogP 2.34 TPSA 332.4	3 viol.	✓ Clean	`CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC…`
CHEMBL224214 ChEMBL	A0R5K5	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL290185 ChEMBL	P0A0J7	—	206.2 Da LogP 1.01 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1`
CHEMBL328060 ChEMBL	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL358518 ChEMBL	P0A0J7	—	284.3 Da LogP 3.31 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1`
CHEMBL3741903 ChEMBL	P0A0J7	—	560.7 Da LogP 4.97 TPSA 109.0	1 viol.	✓ Clean	`CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=…`
CHEMBL4161736 ChEMBL	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4162139 ChEMBL	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4163342 ChEMBL	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)c…`
CHEMBL4164426 ChEMBL	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)…`
CHEMBL4164617 ChEMBL	A0R5K5	—	265.1 Da LogP 3.15 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2c(Cl)cccn12`
CHEMBL4164737 ChEMBL	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1`
CHEMBL4167074 ChEMBL	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4168026 ChEMBL	A0R5K5	—	232.2 Da LogP 2.13 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2c(F)cc(F)cn12`
CHEMBL4168315 ChEMBL	P0A0J7	—	511.7 Da LogP 5.90 TPSA 47.1	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccc(OC…`
CHEMBL4168943 ChEMBL	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)c…`
CHEMBL4169246 ChEMBL	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1`
CHEMBL4169284 ChEMBL	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)…`
CHEMBL4169953 ChEMBL	A0R5K5	—	244.7 Da LogP 2.81 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cccc(Cl)c3nc12`
CHEMBL4170063 ChEMBL	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4170066 ChEMBL	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171005 ChEMBL	A0R5K5	—	230.7 Da LogP 2.50 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Cl)cc2nc2ccccn12`
CHEMBL4171147 ChEMBL	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171241 ChEMBL	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1`
CHEMBL4171337 ChEMBL	A0R5K5	—	210.2 Da LogP 2.16 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3ccccc3nc12`
CHEMBL4172225 ChEMBL	P0A0J7	—	464.6 Da LogP 5.96 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)cc(OC)c3n2…`
CHEMBL4172372 ChEMBL	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1`
CHEMBL4172500 ChEMBL	A0R5K5	—	248.6 Da LogP 2.64 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2ccc(F)cn12`
CHEMBL4172781 ChEMBL	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4172832 ChEMBL	A0R5K5	—	228.2 Da LogP 2.30 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1ccn2c(=O)c3cccc(F)c3nc2c1`
CHEMBL4174957 ChEMBL	P0A0J7	—	528.6 Da LogP 6.15 TPSA 62.3	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3ccc…`
CHEMBL4175014 ChEMBL	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(O…`
CHEMBL4175717 ChEMBL	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)c…`
CHEMBL4176162 ChEMBL	P0A0J7	—	394.5 Da LogP 5.03 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1`
CHEMBL422481 ChEMBL	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
CHEMBL434066 ChEMBL	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL4483762 ChEMBL	P0A0J7	—	357.4 Da LogP 2.93 TPSA 65.1	✓ Ro5	✓ Clean	`CCC(/C=C/C(=O)N1CCC[C@@H]1C(=O)OC)=C\c1ccc2c(c1…`
CHEMBL4530442 ChEMBL	P0A0J7	—	411.9 Da LogP 3.75 TPSA 75.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/C1=C(Cl)c2…`
CHEMBL463095 ChEMBL	P0A0J7	—	298.3 Da LogP 3.62 TPSA 66.8	✓ Ro5	✓ Clean	`COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1`
CHEMBL469266 ChEMBL	P0A0J7	—	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
CHEMBL472329 ChEMBL	P0A0J7	—	294.4 Da LogP 1.24 TPSA 92.4	✓ Ro5	✓ Clean	`C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO`
CHEMBL4764996 ChEMBL	P0A0J7	—	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
CHEMBL487602 ChEMBL	P0A0J7	—	286.5 Da LogP 5.55 TPSA 20.2	1 viol.	✓ Clean	`CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C`
CHEMBL5180154 ChEMBL	P0A0J7	—	442.2 Da LogP 6.17 TPSA 24.4	1 viol.	✓ Clean	`Brc1ccc(C2=NC(c3ccc(Br)cc3)Nc3ccccc32)cc1`
CHEMBL5183287 ChEMBL	P0A0J7	—	388.9 Da LogP 5.89 TPSA 24.8	1 viol.	✓ Clean	`C=CCOc1ccc(C2N=C(c3ccccc3)c3cc(Cl)ccc3N2C)cc1`
CHEMBL5184912 ChEMBL	P0A0J7	—	326.8 Da LogP 5.03 TPSA 37.5	1 viol.	✓ Clean	`Fc1ccccc1C1=NC(c2ccco2)Nc2ccc(Cl)cc21`
CHEMBL5189886 ChEMBL	P0A0J7	—	411.7 Da LogP 6.09 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1`
CHEMBL5195700 ChEMBL	P0A0J7	—	284.4 Da LogP 4.65 TPSA 24.4	✓ Ro5	✓ Clean	`c1ccc(C2=NC(c3ccccc3)Nc3ccccc32)cc1`
CHEMBL5197459 ChEMBL	P0A0J7	—	344.4 Da LogP 4.67 TPSA 42.8	✓ Ro5	✓ Clean	`COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1OC`
CHEMBL519793 ChEMBL	P0A0J7	—	354.3 Da LogP 3.57 TPSA 84.2	✓ Ro5	✓ Clean	`COc1cc(OC(C)=O)ccc1-c1oc2cc3c(cc2c1C=O)OCO3`
CHEMBL5199021 ChEMBL	P0A0J7	—	332.8 Da LogP 5.33 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccccc1`
CHEMBL520369 ChEMBL	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c(O)cc(O)cc5…`
CHEMBL539923 ChEMBL	P0A0J7	—	666.5 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[n…`
CHEMBL5402153 ChEMBL	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc…`
CHEMBL5409878 ChEMBL	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3…`
CHEMBL5427043 ChEMBL	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc(…`
CHEMBL5433605 ChEMBL	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@@H](O)[C@@H](c2ccccc2)c2c(O)c…`
CHEMBL555456 ChEMBL	P0A0J7	—	684.5 Da LogP 3.47 TPSA 109.0	1 viol.	✓ Clean	`COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=…`
CHEMBL772 ChEMBL	P0A0J7	—	608.7 Da LogP 4.17 TPSA 117.8	1 viol.	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
CHEMBL89401 ChEMBL	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL91638 ChEMBL	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c…`
Z80 ChEMBL	P0A0J7	—	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl`

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
ZINC12403089 ZINC	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
ZINC1531693 ZINC	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC161387 ZINC	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC24246 ZINC	1.000	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
ZINC2570895 ZINC	1.000	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC27552353 ZINC	1.000	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1`
ZINC3881970 ZINC	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC39973 ZINC	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C/c1ccc(F)cc1`
ZINC44027 ZINC	1.000	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC527385 ZINC	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527386 ZINC	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527387 ZINC	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC5720288 ZINC	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
ZINC7525 ZINC	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3779067 ZINC	0.978	336.4 Da LogP 3.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2`
ZINC13536861 ZINC	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1529772 ZINC	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1857743007 ZINC	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5368587 ZINC	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5945454 ZINC	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC12648295 ZINC	0.936	405.5 Da LogP 4.99 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO…`
ZINC22056448 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC5443421 ZINC	0.865	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1`
ZINC406217 ZINC	0.850	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2cc(Cl)ccc21`
ZINC38725165 ZINC	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC4252582 ZINC	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2O)c(OC)c1`
ZINC4887085 ZINC	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccccc2O)c(OC)c1`
ZINC68185 ZINC	0.825	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC59807443 ZINC	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC65739633 ZINC	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3997984 ZINC	0.816	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1`
ZINC6897536 ZINC	0.816	270.3 Da LogP 3.00 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1O`
ZINC1678575 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@@H](OC)[C@@H](OC)C[C@H]2CN3CCc4…`
ZINC169302393 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC247929737 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@H](OC)C[C@H]2CN3CCc4c(…`
ZINC247929739 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@@H](OC)C[C@H]2CN3CCc4c…`
ZINC4213849 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
ZINC5063186 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC5063187 ZINC	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c…`
ZINC3814698 ZINC	0.814	385.3 Da LogP 3.34 TPSA 78.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)…`
ZINC22055494 ZINC	0.813	311.4 Da LogP 3.19 TPSA 39.7	✓ Ro5	✓ Clean	`c1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC4802487 ZINC	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC5160811 ZINC	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC6338457 ZINC	0.805	298.3 Da LogP 3.70 TPSA 55.8	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC6537778 ZINC	0.805	298.3 Da LogP 3.70 TPSA 55.8	✓ Ro5	✓ Clean	`CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC`

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.