Protein target profile

VK055_3432

H+ antiporter-2 family protein

Genome: KpATCC43816 Gene: AIK81988.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GUZ8

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Length 497

Pocket druggability 0.993

Direct ligand evidence 0 150 total records

Functional annotation 0 EC 4 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 0.92. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 38.353 Higher values support similarity to known essential genes.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 82.09 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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 0.993

Structure A0A0H3GUZ8

Pocket Pocket 1

P2Rank 0.922

Structure A0A0H3GUZ8

Pocket Pocket 1

ColabFold model

FPocket 0.762 · Pocket 20

P2Rank 0.877 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 24 / 4744 genomes with a hit

Prevalence 0.5%

Cross-references

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

Sequence

UniProt A0A0H3GUZ8

Chemistry

Sequence

Primary amino-acid sequence viewer.

MTSQVANPPVQSIRLLFSALLLVMLLSALDQTIVSTALPTIVGELGGLDKLSWVVTAYILSSTIAVPLYGKFGDLFGRKIVLQVAIGLFLVGSALCGLAQNMTQLVLMRGLQGLGGGGLMVISMAAVADVIPPANRGRYQGLFGGVFGLATVIGPLIGGFLVQHASWRWIFYINLPLGLFALLVIGAVFHSSNKRSQHQIDWLGAIYLSMALLCIILFTSEGGSVHAWNDPQLWCIPAFGIVGIIGFIYEERMAAEPIIPLALFRNRSFLLCSLIGFVIGMSLFGSVTFLPLYLQVVKEATPTEAGLQLIPLMGGLLLTSIISGRIISRTGKYRLFPILGTLLGVTGMVLLTRITIHSPLWQLYLFTGVLGAGLGLVMQVLVLAVQNAMPAQMYGVATSGVTLFRSIGGSIGVALFGAVFTHVLQSNLQQLLPEGAVLPPGMNPVAVQHLPADIRLDYLDAFGAAIHAAFLMAAGIMAVAFVLSWLLKEAPLKTATH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

64 records

Show feature table

Start	End	DB	Term	Name
250	268	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
269	291	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	102	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
141	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
305	323	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	14	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
106	128	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	225	FunFam	G3DSA:1.20.1720.10:FF:000004	EmrB/QacA family drug resistance transporter
16	432	NCBIfam	TIGR00711	DHA2 family efflux MFS transporter permease subunit
16	432	InterPro	IPR004638	Drug resistance transporter EmrB-like
106	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
269	293	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	219	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
101	105	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	35	Phobius	SIGNAL_PEPTIDE	Signal peptide region
142	163	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	415	CDD	cd17502	MFS_Azr1_MDR_like
131	141	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
51	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	219	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
70	80	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
81	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
191	201	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
465	487	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	28	SignalP_EUK	SignalP-TM	SignalP-TM
16	255	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
294	304	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
335	356	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	495	PANTHER	PTHR23501	MAJOR FACILITATOR SUPERFAMILY
164	168	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
406	424	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	50	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
109	129	PRINTS	PR01036	Tetracycline resistance protein TetB signature
204	222	PRINTS	PR01036	Tetracycline resistance protein TetB signature
19	43	PRINTS	PR01036	Tetracycline resistance protein TetB signature
139	163	PRINTS	PR01036	Tetracycline resistance protein TetB signature
464	487	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
425	463	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
220	230	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
232	249	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
335	357	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	488	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	488	InterPro	IPR036259	MFS transporter superfamily
306	328	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	73	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
169	190	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	492	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
16	492	InterPro	IPR020846	Major facilitator superfamily domain
361	383	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
488	497	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
403	425	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	26	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
324	334	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
231	249	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	35	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
386	405	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
261	495	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
261	495	InterPro	IPR036259	MFS transporter superfamily
20	412	Pfam	PF07690	Major Facilitator Superfamily
20	412	InterPro	IPR011701	Major facilitator superfamily

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 · FPocket

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

Site 1 FPocket #1

0.993

Likely same site as P2Rank 1 0.5 Å 31 shared residues 91% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #15

0.956

Likely same site as P2Rank 5 4.3 Å 8 shared residues 100% of smaller site

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Surrounding area

Site 3 FPocket #27

0.748

Likely same site as P2Rank 3 1.4 Å 14 shared residues 100% of smaller site

Unusual size

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.922

Likely same site as FPocket 1 0.5 Å 31 shared residues 91% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.707

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Surrounding area

Site 3 P2Rank #3

0.351

Likely same site as FPocket 27 1.4 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.123

Likely same site as FPocket 27 7.8 Å 7 shared residues 100% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.103

Likely same site as FPocket 15 4.3 Å 8 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #20

0.762

Likely same site as P2Rank 1 1.8 Å 18 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #18

0.337

Likely same site as P2Rank 4 2.1 Å 8 shared residues 89% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.877

Likely same site as FPocket 20 1.8 Å 18 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.741

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Surrounding area

Site 3 P2Rank #3

0.5

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Surrounding area

Site 4 P2Rank #4

0.111

Likely same site as FPocket 18 2.1 Å 8 shared residues 89% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.024

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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_A0A0H3GUZ8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3432	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.

150 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 100 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL87379 ChEMBL via homolog pchembl 10.26 (~0.1 nM) 307.4 Da · LogP 3.39 · TPSA 23.5 Open detail ChEMBL

CHEMBL50880 ChEMBL via homolog · pchembl 9.89 (~0.1 nM) Detail ChEMBL

CHEMBL129530 ChEMBL via homolog · pchembl 9.66 (~0.2 nM) Detail ChEMBL

CHEMBL473547 ChEMBL via homolog · pchembl 9.60 (~0.3 nM) Detail ChEMBL

CHEMBL330635 ChEMBL via homolog · pchembl 9.59 (~0.3 nM) 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
CHEMBL87379 ChEMBL	Q16572	10.26 ~0.1 nM	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL50880 ChEMBL	Q16572	9.89 ~0.1 nM	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL129530 ChEMBL	Q16572	9.66 ~0.2 nM	368.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL473547 ChEMBL	Q16572	9.60 ~0.3 nM	450.8 Da LogP 4.29 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL330635 ChEMBL	Q16572	9.59 ~0.3 nM	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1…`
CHEMBL97524 ChEMBL	Q16572	9.52 ~0.3 nM	418.6 Da LogP 4.31 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(…`
CHEMBL1956465 ChEMBL	Q16572	9.49 ~0.3 nM	409.5 Da LogP 3.72 TPSA 43.8	✓ Ro5	✓ Clean	`CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL87414 ChEMBL	Q16572	9.44 ~0.4 nM	394.5 Da LogP 3.74 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL87594 ChEMBL	Q16572	9.44 ~0.4 nM	333.5 Da LogP 3.49 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL95701 ChEMBL	Q16572	9.40 ~0.4 nM	480.4 Da LogP 4.42 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC…`
CHEMBL1956464 ChEMBL	Q16572	9.36 ~0.4 nM	367.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccc…`
CHEMBL316520 ChEMBL	Q16572	9.36 ~0.4 nM	314.5 Da LogP 2.76 TPSA 35.5	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2…`
CHEMBL510679 ChEMBL	Q16572	9.35 ~0.4 nM	489.4 Da LogP 4.72 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc…`
CHEMBL473751 ChEMBL	Q16572	9.32 ~0.5 nM	380.4 Da LogP 3.02 TPSA 83.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3cccc…`
CHEMBL3597321 ChEMBL	Q16572	9.23 ~0.6 nM	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1`
CHEMBL314170 ChEMBL	Q16572	9.17 ~0.7 nM	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL2409366 ChEMBL	Q16572	9.11 ~0.8 nM	363.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`[11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]…`
CHEMBL462659 ChEMBL	Q16572	9.11 ~0.8 nM	383.5 Da LogP 4.13 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)C…`
CHEMBL3597316 ChEMBL	Q16572	9.06 ~0.9 nM	441.5 Da LogP 3.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C…`
CHEMBL2409373 ChEMBL	Q16572	9.03 ~0.9 nM	378.5 Da LogP 3.18 TPSA 43.8	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)…`
CHEMBL95857 ChEMBL	Q16572	9.00 ~1.0 nM	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1…`
CHEMBL3597317 ChEMBL	Q16572	8.91 ~1.2 nM	485.6 Da LogP 3.49 TPSA 68.2	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3…`
CHEMBL1645202 ChEMBL	Q16572	8.85 ~1.4 nM	325.4 Da LogP 4.61 TPSA 12.5	✓ Ro5	✓ Clean	`FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21`
CHEMBL3597320 ChEMBL	Q16572	8.81 ~1.5 nM	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
CHEMBL473548 ChEMBL	Q16572	8.78 ~1.7 nM	350.5 Da LogP 2.69 TPSA 66.6	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL3597315 ChEMBL	Q16572	8.76 ~1.7 nM	397.5 Da LogP 3.46 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL20730 ChEMBL	Q16572	8.70 ~2.0 nM	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL5849810 ChEMBL	Q16572	8.64 ~2.3 nM	427.6 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL5767700 ChEMBL	Q16572	8.62 ~2.4 nM	381.5 Da LogP 3.83 TPSA 40.5	✓ Ro5	✓ Clean	`CSc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL6052535 ChEMBL	Q16572	8.62 ~2.4 nM	413.6 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL3597324 ChEMBL	Q16572	8.57 ~2.7 nM	429.5 Da LogP 4.76 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL473129 ChEMBL	Q16572	8.57 ~2.7 nM	353.4 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409374 ChEMBL	Q16572	8.52 ~3.0 nM	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL461783 ChEMBL	Q16572	8.52 ~3.0 nM	462.4 Da LogP 3.11 TPSA 49.5	✓ Ro5	✓ Clean	`NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)C…`
CHEMBL1186644 ChEMBL	Q16572	8.37 ~4.3 nM	335.4 Da LogP 3.11 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL473546 ChEMBL	Q16572	8.37 ~4.3 nM	371.9 Da LogP 3.53 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL3597318 ChEMBL	Q16572	8.33 ~4.7 nM	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]…`
CHEMBL1089205 ChEMBL	Q16572	8.30 ~5.0 nM	341.5 Da LogP 3.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL330386 ChEMBL	Q16572	8.28 ~5.2 nM	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1…`
CHEMBL5842461 ChEMBL	Q16572	8.27 ~5.4 nM	413.5 Da LogP 2.51 TPSA 74.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@…`
CHEMBL5856700 ChEMBL	Q16572	8.20 ~6.3 nM	428.6 Da LogP 2.02 TPSA 86.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL6020525 ChEMBL	Q16572	8.19 ~6.5 nM	397.5 Da LogP 2.85 TPSA 63.6	✓ Ro5	✓ Clean	`C[S+]([O-])c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL315146 ChEMBL	Q16572	8.12 ~7.6 nM	285.4 Da LogP 3.27 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL2409385 ChEMBL	Q16572	8.08 ~8.3 nM	366.5 Da LogP 2.51 TPSA 62.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL125795 ChEMBL	Q16572	8.07 ~8.5 nM	333.5 Da LogP 3.93 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL338411 ChEMBL	Q16572	8.07 ~8.5 nM	285.4 Da LogP 3.70 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL20721 ChEMBL	Q16572	8.00 ~10.0 nM	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1`
CHEMBL20943 ChEMBL	Q16572	8.00 ~10.0 nM	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(c2ccccc2)CC1`
CHEMBL2409368 ChEMBL	Q16572	8.00 ~10.0 nM	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cncc(F)c1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL318675 ChEMBL	Q16572	8.00 ~10.0 nM	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2ccc(F)cc2)C[C@H]1…`
CHEMBL2047236 ChEMBL	Q16572	7.99 ~10.2 nM	532.6 Da LogP 2.39 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C…`
CHEMBL339863 ChEMBL	Q16572	7.99 ~10.2 nM	400.4 Da LogP 4.76 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2`
CHEMBL461956 ChEMBL	Q16572	7.97 ~10.7 nM	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2cc…`
CHEMBL207303 ChEMBL	Q16572	7.96 ~11.0 nM	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2Br)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2047126 ChEMBL	Q16572	7.94 ~11.5 nM	520.6 Da LogP 2.52 TPSA 135.5	1 viol.	✓ Clean	`Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3cc…`
CHEMBL197027 ChEMBL	Q16572	7.92 ~12.0 nM	574.4 Da LogP -4.13 TPSA 58.9	1 viol.	✓ Clean	`C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)C…`
CHEMBL2409372 ChEMBL	Q16572	7.90 ~12.6 nM	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1F)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL5775472 ChEMBL	Q16572	7.89 ~12.9 nM	459.6 Da LogP 3.24 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)CCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL5894961 ChEMBL	Q16572	7.89 ~12.9 nM	460.6 Da LogP 2.36 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)NCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL126762 ChEMBL	Q16572	7.84 ~14.5 nM	502.4 Da LogP 4.64 TPSA 26.7	1 viol.	✓ Clean	`O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1cc…`
CHEMBL2047232 ChEMBL	Q16572	7.81 ~15.5 nM	512.6 Da LogP 2.02 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C…`
CHEMBL340815 ChEMBL	Q16572	7.77 ~17.0 nM	517.5 Da LogP 3.71 TPSA 30.0	1 viol.	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2…`
CHEMBL2409381 ChEMBL	Q16572	7.74 ~18.2 nM	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL2047234 ChEMBL	Q16572	7.72 ~19.1 nM	518.6 Da LogP 2.08 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@…`
CHEMBL2409367 ChEMBL	Q16572	7.72 ~19.1 nM	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN(C3Cc4ccccc4CC3O)CC2)cc1`
CHEMBL20463 ChEMBL	Q16572	7.70 ~20.0 nM	315.5 Da LogP 4.44 TPSA 23.5	✓ Ro5	✓ Clean	`CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)C…`
CHEMBL1822239 ChEMBL	Q16572	7.64 ~22.9 nM	273.4 Da LogP 3.48 TPSA 23.5	✓ Ro5	✓ Clean	`Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1`
CHEMBL2409379 ChEMBL	Q16572	7.63 ~23.4 nM	381.5 Da LogP 2.10 TPSA 88.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)…`
CHEMBL2409383 ChEMBL	Q16572	7.62 ~24.0 nM	336.4 Da LogP 2.50 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL2409371 ChEMBL	Q16572	7.58 ~26.3 nM	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409382 ChEMBL	Q16572	7.58 ~26.3 nM	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL1956463 ChEMBL	Q16572	7.56 ~27.5 nM	437.5 Da LogP 3.44 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(c1ccc([18F])cc1)N1CCOC2C[C@@H](O)[C@H](N3CC…`
CHEMBL2409384 ChEMBL	Q16572	7.55 ~28.2 nM	350.5 Da LogP 2.81 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL126479 ChEMBL	Q16572	7.52 ~30.2 nM	360.3 Da LogP 4.36 TPSA 23.5	✓ Ro5	✓ Clean	`OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1`
CHEMBL126488 ChEMBL	Q16572	7.48 ~33.1 nM	409.5 Da LogP 3.24 TPSA 30.0	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2…`
CHEMBL172975 ChEMBL	Q16572	7.47 ~33.9 nM	364.5 Da LogP 3.14 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)…`
CHEMBL1822407 ChEMBL	Q16572	7.45 ~35.5 nM	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3…`
CHEMBL2409375 ChEMBL	Q16572	7.42 ~38.0 nM	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL2409377 ChEMBL	Q16572	7.41 ~38.9 nM	353.5 Da LogP 2.03 TPSA 71.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)…`
CHEMBL21309 ChEMBL	Q16572	7.40 ~39.8 nM	265.4 Da LogP 3.58 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(C2CCCCC2)CC1`
CHEMBL1822392 ChEMBL	Q16572	7.36 ~43.7 nM	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3…`
CHEMBL207342 ChEMBL	Q16572	7.34 ~45.7 nM	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CCN(Cc2cccc(Br)c2)CC1N1CCN(c2ccccc2)CC1`
CHEMBL207191 ChEMBL	Q16572	7.33 ~46.8 nM	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CCN(Cc2ccccc2Br)CC1N1CCN(c2ccccc2)CC1`
CHEMBL2409378 ChEMBL	Q16572	7.32 ~47.9 nM	365.5 Da LogP 2.40 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)C…`
CHEMBL1822405 ChEMBL	Q16572	7.31 ~49.0 nM	426.5 Da LogP 3.36 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccc(F)cc4)CC[C@@…`
CHEMBL20382 ChEMBL	Q16572	7.30 ~50.1 nM	422.5 Da LogP 3.20 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(…`
CHEMBL20499 ChEMBL	Q16572	7.30 ~50.1 nM	364.5 Da LogP 3.35 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2`
CHEMBL21151 ChEMBL	Q16572	7.30 ~50.1 nM	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`OC1Cc2ccccc2CC1N1CCC(c2ccccc2)CC1`
CHEMBL21271 ChEMBL	Q16572	7.30 ~50.1 nM	315.5 Da LogP 3.30 TPSA 40.5	✓ Ro5	✓ Clean	`CCC(=O)C1(c2ccccc2)CCN(C2CCCCC2O)CC1`
CHEMBL3597319 ChEMBL	Q16572	7.25 ~56.2 nM	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(O)c3C[C@H]…`
CHEMBL207868 ChEMBL	Q16572	7.24 ~57.5 nM	351.5 Da LogP 2.44 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL127013 ChEMBL	Q16572	7.22 ~60.3 nM	376.3 Da LogP 5.44 TPSA 23.5	1 viol.	✓ Clean	`OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1`
CHEMBL2047122 ChEMBL	Q16572	7.20 ~63.1 nM	500.5 Da LogP 2.15 TPSA 135.4	1 viol.	✓ Clean	`O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(…`
CHEMBL207402 ChEMBL	Q16572	7.18 ~66.1 nM	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2cccc(Br)c2)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2409369 ChEMBL	Q16572	7.18 ~66.1 nM	366.5 Da LogP 1.81 TPSA 62.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL21243 ChEMBL	Q16572	7.16 ~69.2 nM	301.5 Da LogP 4.02 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(CCCc2ccccc2)CC1`
CHEMBL127180 ChEMBL	Q16572	7.13 ~74.1 nM	300.4 Da LogP 2.77 TPSA 26.7	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21`
CHEMBL2409376 ChEMBL	Q16572	7.12 ~75.9 nM	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ncccc1OCCF)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O…`
CHEMBL339491 ChEMBL	Q16572	7.11 ~77.6 nM	348.5 Da LogP 3.00 TPSA 26.7	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)c2ccccc…`
CHEMBL340185 ChEMBL	Q16572	7.07 ~85.1 nM	400.4 Da LogP 4.33 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H](Cc1ccc(Br)cc1)CN1CCC2(CCc3ccccc32)CC1`

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`
ZINC28239215 ZINC	1.000	318.4 Da LogP 1.84 TPSA 45.2	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1`
ZINC3173766 ZINC	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359757 ZINC	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC359759 ZINC	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359762 ZINC	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
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`
ZINC473082445 ZINC	1.000	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
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`
ZINC13118373 ZINC	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+]…`
ZINC1606984 ZINC	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
ZINC1606987 ZINC	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](…`
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…`
ZINC28233304 ZINC	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233309 ZINC	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233315 ZINC	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC28233319 ZINC	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC106385717 ZINC	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC247559058 ZINC	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
ZINC75711633 ZINC	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC75711637 ZINC	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
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`

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.