KpKP13 Protein target profile

multidrug resistance protein mdtL

Accession: KP13_32205

Gene: AHE47154.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GZ17

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Length 392

Pocket druggability (P2Rank · AlphaFold DB model) 0.982

Direct ligand evidence 0 152 total records

Functional annotation 0 EC 3 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.98, FPocket 0.78). Use the 3D pocket comparison to verify whether they identify the same site. 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. Strong predicted binding pocket FPocket selected-pocket score 0.78. This is a computational pocket signal, not binding validation. 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: 1.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 89.12 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) 0.982

Structure A0A0H3GZ17

Pocket Pocket 1

Druggability (FPocket) 0.78

Structure A0A0H3GZ17

Pocket Pocket 17

ColabFold model

P2Rank 0.959 · Pocket 1

FPocket 0.899 · Pocket 7

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 47 / 4744 genomes with a hit

Prevalence 1.0%

Cross-references

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

Sequence

UniProt A0A0H3GZ17

Chemistry

Sequence

Primary amino-acid sequence viewer.

MTRFLLCSFALVLLYPSGIDMYLVGLPRIAQDLGASEAQLHIAFSVYLAGMASAMLFAGRIADRSGRKPVAIVGAAIFVIASLLCAQAHTSSHFLIGRFIQGIGAGSCYVVAFAILRDTLDDRRRAKVLSLLNGITCIIPVLAPVLGHLIMLKYPWQSLFYTMTGMGVMIAVLSVFILRETRPTAPPQAASPQHDAGESLLNRFFLSRLLITTLSVTVILTYVNVSPVLMMEEMGFDRGTYSMAMALMAMISMAVSFSTPFALSLFNPRTLMLTSQVLFLAAGVTLSLATRQAVTLIGLGMICAGFSVGFGVAMSQALGPFTLRAGVASSVLGIAQVCGSSLWIWLAAIIGLSAMNMLIGILIACSIVSLVLLLVVTPPRVAQYDEEAAVES

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

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: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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

51 records

Show feature table

Start	End	DB	Term	Name
117	127	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
327	349	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
270	289	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	324	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
224	242	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
158	179	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	351	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
352	356	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
243	263	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	376	FunFam	G3DSA:1.20.1720.10:FF:000003	Multidrug resistance protein MdtL
293	315	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	178	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
264	269	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
204	226	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	381	SUPERFAMILY	SSF103473	MFS general substrate transporter
4	381	InterPro	IPR036259	MFS transporter superfamily
90	94	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	376	PANTHER	PTHR23502	MAJOR FACILITATOR SUPERFAMILY
11	342	Pfam	PF07690	Major Facilitator Superfamily
11	342	InterPro	IPR011701	Major facilitator superfamily
354	376	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
68	90	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	392	Hamap	MF_01530	Multidrug resistance protein MdtL [mdtL].
1	392	InterPro	IPR023697	Multidrug resistance protein MdtL
180	199	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
42	58	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
95	116	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
4	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
289	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
129	151	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
153	157	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
70	89	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
200	223	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	41	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
241	263	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	376	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
94	116	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
294	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	381	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
1	381	InterPro	IPR020846	Major facilitator superfamily domain
270	288	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	392	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
128	152	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	376	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
5	367	CDD	cd17320	MFS_MdfA_MDR_like
59	69	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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

0.982

Likely same site as FPocket 17 5.5 Å 21 shared residues 88% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.13

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Surrounding area

Pocket 3 P2Rank #3

0.11

Likely same site as FPocket 1 2.4 Å 10 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.076

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Surrounding area

Pocket 5 P2Rank #5

0.03

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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 #17

0.78

Likely same site as P2Rank 1 5.5 Å 21 shared residues 88% of smaller site

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Surrounding area

Pocket 2 FPocket #1

0.303

Likely same site as P2Rank 3 2.4 Å 10 shared residues 100% 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

0.959

Likely same site as FPocket 7 0.4 Å 28 shared residues 88% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.086

Likely same site as FPocket 5 1.4 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.04

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Surrounding area

Pocket 4 P2Rank #4

0.024

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Surrounding area

Pocket 5 P2Rank #5

0.014

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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 #7

0.899 Unusual size

Likely same site as P2Rank 1 0.4 Å 28 shared residues 88% of smaller site

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Surrounding area

Pocket 2 FPocket #5

0.686

Likely same site as P2Rank 2 1.4 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #3

0.458

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Surrounding area

Pocket 4 FPocket #22

0.262

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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_A0A0H3GZ17	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_32205	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.

152 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 102 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 98 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CLM PDB via homolog 323.1 Da · LogP 0.91 · TPSA 112.7 Open detail RCSB PDB

DXC PDB via homolog Detail RCSB PDB

KHJ PDB via homolog Detail RCSB PDB

LDA PDB via homolog Detail RCSB PDB

CHEMBL333888 ChEMBL via homolog · pchembl 6.52 (~302.0 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CLM RCSB PDB	4ZOW	P0AEY8	323.1 Da LogP 0.91 TPSA 112.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…`
DXC RCSB PDB	4ZP0	P0AEY8	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
KHJ RCSB PDB	6OOP	P0AEY8	186.3 Da LogP 1.00 TPSA 7.8	✓ Ro5	✓ Clean	`C[n+]1ccc(cc1)c2cc[n+](cc2)C`
LDA RCSB PDB	4ZP0	P0AEY8	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL333888 ChEMBL	P0AEY8	6.52 ~302.0 nM	546.6 Da LogP 1.41 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C…`
CHEMBL339030 ChEMBL	P0AEY8	6.52 ~302.0 nM	544.6 Da LogP 1.15 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL122262 ChEMBL	P0AEY8	6.40 ~398.1 nM	532.6 Da LogP 1.02 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
CHEMBL331492 ChEMBL	P0AEY8	6.40 ~398.1 nM	528.6 Da LogP 2.18 TPSA 161.4	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL420159 ChEMBL	P0AEY8	6.30 ~501.2 nM	532.6 Da LogP 1.01 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL339999 ChEMBL	P0AEY8	6.22 ~602.6 nM	558.7 Da LogP 1.54 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL421456 ChEMBL	P0AEY8	6.22 ~602.6 nM	553.0 Da LogP 0.84 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL123933 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.77 TPSA 181.6	2 viol.	✓ Clean	`CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O…`
CHEMBL124794 ChEMBL	P0AEY8	6.16 ~691.8 nM	582.6 Da LogP 0.42 TPSA 204.7	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL125490 ChEMBL	P0AEY8	6.16 ~691.8 nM	504.6 Da LogP 0.39 TPSA 181.6	2 viol.	✓ Clean	`CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C…`
CHEMBL338009 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.78 TPSA 181.6	2 viol.	✓ Clean	`CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=…`
CHEMBL122174 ChEMBL	P0AEY8	6.10 ~794.3 nM	532.6 Da LogP 1.17 TPSA 181.6	2 viol.	✓ Clean	`CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)…`
CHEMBL334080 ChEMBL	P0AEY8	6.00 ~1.0 µM	643.8 Da LogP 1.07 TPSA 180.1	3 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(…`
4YH ChEMBL	P0A0J7	—	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`
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	P0A0J7	—	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)…`
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`
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)…`
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(…`
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`
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`
CHEMBL4172781 ChEMBL	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1`
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`
ZINC12493596 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
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`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC24246 ZINC	1.000	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
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)…`
ZINC257356883 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
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`
ZINC1857533486 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C…`
ZINC1857533487 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC253534396 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC257358866 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358868 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358869 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC37245807 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC37245810 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC59560281 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC8837267 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`

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.