Protein target profile

VK055_3002

na+/H+ antiporter

Genome: KpATCC43816 Gene: AIK81587.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQ98

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Length 548

Pocket druggability 0.977

Direct ligand evidence 0 152 total records

Functional annotation 0 EC 10 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.84. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 2 structural and 100 bioactivity records.

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: Hit
Human identity (%): 27.869 Lower values reduce human off-target concern.
Human E-value: 5.02e-08
Gut microbiome similarity: 2.3% 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.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 86.53 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 0.977

Structure A0A0H3GQ98

Pocket Pocket 46

P2Rank 0.84

Structure A0A0H3GQ98

Pocket Pocket 1

ColabFold model

FPocket 0.889 · Pocket 41

P2Rank 0.869 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 109 / 4744 genomes with a hit

Prevalence 2.3%

Cross-references

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

Sequence

UniProt A0A0H3GQ98

Chemistry

ChEMBL CHEMBL3904640 ChEMBL CHEMBL3973684 ChEMBL CHEMBL5176968 ChEMBL CHEMBL3897251 ChEMBL CHEMBL3990220 ChEMBL CHEMBL5170002 ChEMBL CHEMBL3942614 ChEMBL CHEMBL3967635 ChEMBL CHEMBL3987020 ChEMBL CHEMBL5202545 ChEMBL CHEMBL64889 ChEMBL CHEMBL3968241 ChEMBL CHEMBL3948263 ChEMBL CHEMBL4283742 ChEMBL CHEMBL5845250 ChEMBL CHEMBL3950900 ChEMBL CHEMBL3954388 ChEMBL CHEMBL5861528 ChEMBL CHEMBL3937928 ChEMBL CHEMBL3894457 ChEMBL CHEMBL3921641 ChEMBL CHEMBL3972753 ChEMBL CHEMBL3923266 ChEMBL CHEMBL3932620 ChEMBL CHEMBL3946835 ChEMBL CHEMBL3956501 ChEMBL CHEMBL3967281 ChEMBL CHEMBL3968950 ChEMBL CHEMBL3978001 ChEMBL CHEMBL5183104 ChEMBL CHEMBL5815625 ChEMBL CHEMBL3947060 ChEMBL CHEMBL4279223 ChEMBL CHEMBL1783857 ChEMBL CHEMBL3976345 ChEMBL CHEMBL3979252 ChEMBL CHEMBL3909990 ChEMBL CHEMBL3911722 ChEMBL CHEMBL3972891 ChEMBL CHEMBL5977305 ChEMBL CHEMBL64360 ChEMBL CHEMBL3965836 ChEMBL CHEMBL3914729 ChEMBL CHEMBL3301627 ChEMBL CHEMBL3891308 ChEMBL CHEMBL3908976 ChEMBL CHEMBL3908997 ChEMBL CHEMBL3909231 ChEMBL CHEMBL3913347 ChEMBL CHEMBL3946862 ChEMBL CHEMBL3949556 ChEMBL CHEMBL3954142 ChEMBL CHEMBL3977506 ChEMBL CHEMBL4280644 ChEMBL CHEMBL4289638 ChEMBL CHEMBL5747985 ChEMBL CHEMBL5828476 ChEMBL CHEMBL5846806 ChEMBL CHEMBL5948265 ChEMBL CHEMBL6026005 ChEMBL CHEMBL3911951 ChEMBL CHEMBL4294068 ChEMBL CHEMBL3895338 ChEMBL CHEMBL3901000 ChEMBL CHEMBL3901687 ChEMBL CHEMBL3935315 ChEMBL CHEMBL3951502 ChEMBL CHEMBL3962344 ChEMBL CHEMBL3970997 ChEMBL CHEMBL3972691 ChEMBL CHEMBL3978115 ChEMBL CHEMBL3985915 ChEMBL CHEMBL4284044 ChEMBL CHEMBL4291672 ChEMBL CHEMBL5170188 ChEMBL CHEMBL5202068 ChEMBL CHEMBL5899780 ChEMBL CHEMBL3304485 ChEMBL CHEMBL3906068 ChEMBL CHEMBL3908892 ChEMBL CHEMBL3930643 ChEMBL CHEMBL3941108 ChEMBL CHEMBL3964147 ChEMBL CHEMBL3976660 ChEMBL CHEMBL5562362 ChEMBL CHEMBL5923279 ChEMBL CHEMBL5989386 ChEMBL CHEMBL3943277 ChEMBL CHEMBL1783830 ChEMBL CHEMBL3986598 ChEMBL CHEMBL3910676 ChEMBL CHEMBL3911750 ChEMBL CHEMBL3914902 ChEMBL CHEMBL3932568 ChEMBL CHEMBL3947345 ChEMBL CHEMBL5800421 ChEMBL CHEMBL5828426 ChEMBL CHEMBL5920110 ChEMBL CHEMBL5970664 ChEMBL CHEMBL6021087

Sequence

Primary amino-acid sequence viewer.

MEIFFTILIMTLVVSLSGVVTRVLPFQVPLPLMQIAIGALLAWPTFGLHVEFDPELFLVLFIPPLLFADGWKTPTREFIEHGREILGLALALVVVTVVGIGFLIYWIVPGIPLIPAFALAAVLSPTDAVALSGIVGEGRIPKKIMGILQGEALMNDASGLVSLKFAVAVAMGTMVFTVGGATVEFLKVAIGGVLAGFVVSWSYGRSMRFLSRWGGDEPATQIVLLFLLPFASYLIAEHIGVSGILAAVAAGMTITRSGVMRTAPLAMRLRANSTWAMLEFVFNGMVFLLLGLQLPDILSSSLVAAEADPNVETWMLFTDIILIYAALMLVRFGWLWSMRKLSQRFLKKKPMEFGSWTTRELLISSVAGVRGAITLAGVLSIPLLLPDGNVFPARYELIFLAAGVILFSLFVGVIALPILLRHIESSDNVQQRKEERLARAATADVAIVAIQKMEERLAADTKENIDTQLLTEVSSRVIGNLRRRADGRNDVETSMLEESLERRFRLAALRSERGELYHLRATRQISNETLQKLLHDLDLLEALLIEDQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

10 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006812 The directed movement of a monoatomic cation, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Monatomic cations (also called simple cations) are positively charged ions consisting of exactly one atom.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out).
GO:1902600 The directed movement of a proton across a membrane.
GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).
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:0015386 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: K+(in) + H+(out) = K+(out) + H+(in).
GO:0051453 Any process that modulates the internal pH of a cell, corresponding to a change in hydrogen ion concentration.
GO:0098719 The directed movement of sodium ions from outside of a cell, across the plasma membrane and into the cytosol.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
295	313	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
6	25	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
180	184	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
242	263	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	421	Pfam	PF00999	Sodium/hydrogen exchanger family
7	421	InterPro	IPR006153	Cation/H+ exchanger
275	294	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
74	84	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
26	31	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
338	360	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
237	241	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
56	73	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
264	274	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
175	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
109	113	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
185	206	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
115	164	Gene3D	G3DSA:6.10.140.1330	-
51	55	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
85	108	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
313	335	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	337	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	383	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
386	396	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	26	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
398	420	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	179	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
113	135	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
397	420	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
218	236	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
137	156	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	546	NCBIfam	TIGR00831	Na+/H+ antiporter
7	546	InterPro	IPR004705	Cation/H+ exchanger, CPA1 family, bacteria
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
207	217	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
114	136	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	486	PANTHER	PTHR10110	SODIUM/HYDROGEN EXCHANGER
3	486	InterPro	IPR018422	Cation/H+ exchanger, CPA1 family
361	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
421	548	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 · FPocket

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

Site 1 FPocket #46

0.977

Likely same site as P2Rank 1 2.0 Å 15 shared residues 88% 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

0.84

Likely same site as FPocket 46 2.0 Å 15 shared residues 88% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.554

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Surrounding area

Site 3 P2Rank #3

0.452

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Surrounding area

Site 4 P2Rank #4

0.366

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Surrounding area

Site 5 P2Rank #5

0.198

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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

0.869

Likely same site as FPocket 41 1.5 Å 16 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.475

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Surrounding area

Site 3 P2Rank #3

0.419

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Surrounding area

Site 4 P2Rank #4

0.215

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Surrounding area

Site 5 P2Rank #5

0.091

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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_A0A0H3GQ98	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3002	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 2 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

PGT PDB via homolog 751.0 Da · LogP 10.67 · TPSA 148.8 Open detail RCSB PDB

TAM PDB via homolog Detail RCSB PDB

CHEMBL3904640 ChEMBL via homolog · pchembl 9.70 (~0.2 nM) Detail ChEMBL

CHEMBL3973684 ChEMBL via homolog · pchembl 9.30 (~0.5 nM) Detail ChEMBL

CHEMBL5176968 ChEMBL via homolog · pchembl 8.90 (~1.3 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
PGT RCSB PDB	7DSX	P19634	751.0 Da LogP 10.67 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC…`
TAM RCSB PDB	2YGG	P19634	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
CHEMBL3904640 ChEMBL	P48764	9.70 ~0.2 nM	525.3 Da LogP 4.42 TPSA 98.6	1 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3973684 ChEMBL	P48764	9.30 ~0.5 nM	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5176968 ChEMBL	P48764	8.90 ~1.3 nM	1179.1 Da LogP 4.20 TPSA 235.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3897251 ChEMBL	P26433	8.85 ~1.4 nM	1263.5 Da LogP 3.08 TPSA 293.5	3 viol.	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c…`
CHEMBL3990220 ChEMBL	P48764	8.80 ~1.6 nM	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5170002 ChEMBL	P48764	8.80 ~1.6 nM	1087.0 Da LogP 5.79 TPSA 193.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3942614 ChEMBL	P48764	8.70 ~2.0 nM	1225.1 Da LogP 7.78 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3967635 ChEMBL	P48764	8.70 ~2.0 nM	489.9 Da LogP 4.39 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3987020 ChEMBL	P48764	8.70 ~2.0 nM	1349.2 Da LogP 3.82 TPSA 293.5	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202545 ChEMBL	P48764	8.70 ~2.0 nM	1219.1 Da LogP 5.80 TPSA 236.5	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL64889 ChEMBL	P19634	8.70 ~2.0 nM	297.4 Da LogP 0.94 TPSA 115.6	✓ Ro5	✓ Clean	`Cc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N`
CHEMBL3968241 ChEMBL	P26433	8.60 ~2.5 nM	1119.4 Da LogP 4.67 TPSA 236.5	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3948263 ChEMBL	P48764	8.58 ~2.6 nM	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL4283742 ChEMBL	P48764	8.58 ~2.6 nM	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL5845250 ChEMBL	P48764	8.58 ~2.6 nM	904.5 Da LogP 2.54 TPSA 226.2	2 viol.	✓ Clean	`CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN…`
CHEMBL3950900 ChEMBL	P48764	8.55 ~2.8 nM	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3954388 ChEMBL	P48764	8.55 ~2.8 nM	1067.3 Da LogP 3.60 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(S(=O)(=O)NCCO…`
CHEMBL5861528 ChEMBL	P48764	8.55 ~2.8 nM	731.3 Da LogP 2.61 TPSA 178.6	2 viol.	✓ Clean	`COCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(N…`
CHEMBL3937928 ChEMBL	P48764	8.53 ~3.0 nM	1218.2 Da LogP 6.35 TPSA 238.4	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3894457 ChEMBL	P26433	8.50 ~3.2 nM	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3921641 ChEMBL	P48764	8.50 ~3.2 nM	1104.2 Da LogP 4.67 TPSA 212.4	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3972753 ChEMBL	P48764	8.45 ~3.5 nM	1315.3 Da LogP 5.94 TPSA 288.5	4 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3923266 ChEMBL	P48764	8.40 ~4.0 nM	1504.6 Da LogP 5.00 TPSA 366.5	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3932620 ChEMBL	P26433	8.40 ~4.0 nM	1334.3 Da LogP 4.38 TPSA 294.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3946835 ChEMBL	P48764	8.40 ~4.0 nM	455.4 Da LogP 3.86 TPSA 72.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3956501 ChEMBL	P48764	8.40 ~4.0 nM	1172.2 Da LogP 5.19 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(…`
CHEMBL3967281 ChEMBL	P48764	8.40 ~4.0 nM	1427.5 Da LogP 0.60 TPSA 468.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3968950 ChEMBL	P48764	8.40 ~4.0 nM	1339.5 Da LogP 3.65 TPSA 393.8	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3978001 ChEMBL	P48764	8.40 ~4.0 nM	499.5 Da LogP 3.49 TPSA 78.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL5183104 ChEMBL	P48764	8.40 ~4.0 nM	1091.0 Da LogP 4.16 TPSA 217.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…`
CHEMBL5815625 ChEMBL	P48764	8.40 ~4.0 nM	775.3 Da LogP 2.63 TPSA 187.9	2 viol.	✓ Clean	`COCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3n…`
CHEMBL3947060 ChEMBL	P48764	8.37 ~4.3 nM	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4279223 ChEMBL	P48764	8.37 ~4.3 nM	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL1783857 ChEMBL	P26431	8.35 ~4.5 nM	585.1 Da LogP 1.33 TPSA 161.8	1 viol.	✓ Clean	`CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(C)N1CCN(Cc2c…`
CHEMBL3976345 ChEMBL	P48764	8.35 ~4.5 nM	1147.5 Da LogP 5.45 TPSA 236.5	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3979252 ChEMBL	P48764	8.35 ~4.5 nM	1905.9 Da LogP 8.16 TPSA 364.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO…`
CHEMBL3909990 ChEMBL	P48764	8.30 ~5.0 nM	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3911722 ChEMBL	P48764	8.30 ~5.0 nM	1136.2 Da LogP 4.91 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)…`
CHEMBL3972891 ChEMBL	P48764	8.30 ~5.0 nM	1207.1 Da LogP 3.77 TPSA 252.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5977305 ChEMBL	P48764	8.30 ~5.0 nM	893.4 Da LogP 0.54 TPSA 294.4	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL64360 ChEMBL	P19634	8.30 ~5.0 nM	320.4 Da LogP 0.60 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N`
CHEMBL3965836 ChEMBL	P48764	8.25 ~5.6 nM	1235.6 Da LogP 5.48 TPSA 254.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@…`
CHEMBL3914729 ChEMBL	P48764	8.22 ~6.0 nM	455.4 Da LogP 3.74 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3301627 ChEMBL	P26433	8.20 ~6.3 nM	1218.0 Da LogP 7.00 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3891308 ChEMBL	P26433	8.20 ~6.3 nM	1205.1 Da LogP 6.21 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3908976 ChEMBL	P48764	8.20 ~6.3 nM	1289.2 Da LogP 5.22 TPSA 276.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3908997 ChEMBL	P48764	8.20 ~6.3 nM	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3909231 ChEMBL	P48764	8.20 ~6.3 nM	1256.3 Da LogP 4.20 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3913347 ChEMBL	P48764	8.20 ~6.3 nM	1437.5 Da LogP 3.21 TPSA 429.8	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2n…`
CHEMBL3946862 ChEMBL	P48764	8.20 ~6.3 nM	1718.8 Da LogP 1.54 TPSA 502.2	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCO…`
CHEMBL3949556 ChEMBL	P48764	8.20 ~6.3 nM	1573.7 Da LogP 2.70 TPSA 424.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3954142 ChEMBL	P48764	8.20 ~6.3 nM	1905.9 Da LogP 9.09 TPSA 357.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3977506 ChEMBL	P48764	8.20 ~6.3 nM	1233.2 Da LogP 6.90 TPSA 218.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL4280644 ChEMBL	P48764	8.20 ~6.3 nM	1272.7 Da LogP 4.71 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL4289638 ChEMBL	P48764	8.20 ~6.3 nM	1205.1 Da LogP 6.51 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5747985 ChEMBL	P48764	8.20 ~6.3 nM	849.4 Da LogP 0.83 TPSA 254.9	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5828476 ChEMBL	P48764	8.20 ~6.3 nM	917.5 Da LogP 0.57 TPSA 252.1	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5846806 ChEMBL	P48764	8.20 ~6.3 nM	1219.1 Da LogP 6.56 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5948265 ChEMBL	P48764	8.20 ~6.3 nM	1290.3 Da LogP 6.12 TPSA 239.7	4 viol.	✓ Clean	`CN(CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]…`
CHEMBL6026005 ChEMBL	P48764	8.20 ~6.3 nM	961.5 Da LogP 0.28 TPSA 291.6	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL3911951 ChEMBL	P48764	8.13 ~7.4 nM	1801.7 Da LogP 8.49 TPSA 369.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4294068 ChEMBL	P48764	8.13 ~7.4 nM	1745.6 Da LogP 8.44 TPSA 353.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3895338 ChEMBL	P26433	8.10 ~7.9 nM	1921.8 Da LogP 6.18 TPSA 424.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901000 ChEMBL	P26433	8.10 ~7.9 nM	1238.0 Da LogP 8.56 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901687 ChEMBL	P26433	8.10 ~7.9 nM	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3935315 ChEMBL	P48764	8.10 ~7.9 nM	1788.7 Da LogP 9.19 TPSA 327.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3951502 ChEMBL	P48764	8.10 ~7.9 nM	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3962344 ChEMBL	P48764	8.10 ~7.9 nM	1514.6 Da LogP 3.08 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL3970997 ChEMBL	P48764	8.10 ~7.9 nM	1121.4 Da LogP 3.03 TPSA 252.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3972691 ChEMBL	P48764	8.10 ~7.9 nM	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3978115 ChEMBL	P48764	8.10 ~7.9 nM	1311.4 Da LogP 2.97 TPSA 411.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3985915 ChEMBL	P48764	8.10 ~7.9 nM	1729.6 Da LogP 9.73 TPSA 311.1	4 viol.	✓ Clean	`CC(O)C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2…`
CHEMBL4284044 ChEMBL	P48764	8.10 ~7.9 nM	1500.6 Da LogP 3.04 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL4291672 ChEMBL	P48764	8.10 ~7.9 nM	1744.7 Da LogP 9.75 TPSA 300.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5170188 ChEMBL	P48764	8.10 ~7.9 nM	1119.0 Da LogP 6.11 TPSA 195.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202068 ChEMBL	P48764	8.10 ~7.9 nM	1103.0 Da LogP 5.03 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5899780 ChEMBL	P48764	8.10 ~7.9 nM	916.5 Da LogP 2.11 TPSA 266.2	3 viol.	✓ Clean	`CCCOCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3304485 ChEMBL	P26433	8.03 ~9.3 nM	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3906068 ChEMBL	P26433	8.00 ~10.0 nM	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3908892 ChEMBL	P48764	8.00 ~10.0 nM	1466.5 Da LogP 4.43 TPSA 450.6	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3930643 ChEMBL	P48764	8.00 ~10.0 nM	1163.0 Da LogP 5.09 TPSA 221.6	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3941108 ChEMBL	P48764	8.00 ~10.0 nM	1785.7 Da LogP 8.78 TPSA 323.2	4 viol.	✓ Clean	`CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(…`
CHEMBL3964147 ChEMBL	P48764	8.00 ~10.0 nM	2494.4 Da LogP 9.74 TPSA 449.7	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3976660 ChEMBL	P48764	8.00 ~10.0 nM	1179.0 Da LogP 3.79 TPSA 252.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5562362 ChEMBL	P19634	8.00 ~10.0 nM	292.1 Da LogP 2.02 TPSA 81.5	✓ Ro5	✓ Clean	`NC(N)=NC(=O)c1ccc2c(Br)cccc2c1`
CHEMBL5923279 ChEMBL	P48764	8.00 ~10.0 nM	1262.2 Da LogP 5.78 TPSA 224.9	3 viol.	✓ Clean	`CCOCCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H…`
CHEMBL5989386 ChEMBL	P48764	8.00 ~10.0 nM	762.3 Da LogP 3.12 TPSA 225.3	3 viol.	✓ Clean	`CCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2…`
CHEMBL3943277 ChEMBL	P48764	7.96 ~11.0 nM	481.4 Da LogP 4.13 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL1783830 ChEMBL	P26431	7.94 ~11.5 nM	557.1 Da LogP 0.51 TPSA 175.8	1 viol.	✓ Clean	`COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=…`
CHEMBL3986598 ChEMBL	P48764	7.93 ~11.7 nM	1700.6 Da LogP 9.06 TPSA 316.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3910676 ChEMBL	P48764	7.90 ~12.6 nM	1485.6 Da LogP 2.66 TPSA 405.9	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-…`
CHEMBL3911750 ChEMBL	P48764	7.90 ~12.6 nM	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCC…`
CHEMBL3914902 ChEMBL	P48764	7.90 ~12.6 nM	1283.3 Da LogP 2.23 TPSA 396.5	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCCOCCNC…`
CHEMBL3932568 ChEMBL	P48764	7.90 ~12.6 nM	1573.7 Da LogP 1.90 TPSA 429.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3947345 ChEMBL	P48764	7.90 ~12.6 nM	1261.1 Da LogP 3.78 TPSA 275.0	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5800421 ChEMBL	P48764	7.90 ~12.6 nM	950.4 Da LogP -0.35 TPSA 323.5	3 viol.	✓ Clean	`CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCO…`
CHEMBL5828426 ChEMBL	P48764	7.90 ~12.6 nM	917.5 Da LogP 0.17 TPSA 254.6	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5920110 ChEMBL	P48764	7.90 ~12.6 nM	839.0 Da LogP 0.57 TPSA 212.7	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOC…`
CHEMBL5970664 ChEMBL	P48764	7.90 ~12.6 nM	961.5 Da LogP -0.12 TPSA 294.1	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL6021087 ChEMBL	P48764	7.90 ~12.6 nM	865.1 Da LogP 2.99 TPSA 196.3	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(…`

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
ZINC102191119 ZINC	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO…`
ZINC13474734 ZINC	1.000	283.4 Da LogP 0.63 TPSA 115.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O`
ZINC3871091 ZINC	1.000	311.8 Da LogP 0.51 TPSA 136.5	✓ Ro5	✓ Clean	`NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N`
ZINC58649551 ZINC	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)…`
ZINC102191158 ZINC	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC14880758 ZINC	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[…`
ZINC14880760 ZINC	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OC[C…`
ZINC53683910 ZINC	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[…`
ZINC62592202 ZINC	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC62592203 ZINC	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC62592204 ZINC	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC…`
ZINC96094841 ZINC	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC141506927 ZINC	0.762	342.4 Da LogP 0.40 TPSA 162.9	✓ Ro5	✓ Clean	`C/C(=C\c1ccc(C)cc1/C=C(\C)C(=O)N=C(N)N)C(=O)N=C…`
ZINC102190506 ZINC	0.729	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512 ZINC	0.729	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC36178999 ZINC	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC36179002 ZINC	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC27416437 ZINC	0.708	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.708	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC149398827 ZINC	0.694	250.1 Da LogP 2.70 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc2c(Br)cccc2c1`
ZINC13543394 ZINC	0.694	455.4 Da LogP 2.15 TPSA 171.7	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)…`
ZINC5820131 ZINC	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC5820134 ZINC	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC13544781 ZINC	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C…`
ZINC13544783 ZINC	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543439 ZINC	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543441 ZINC	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC3871092 ZINC	0.653	299.8 Da LogP 0.36 TPSA 136.5	✓ Ro5	✓ Clean	`CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C`
ZINC165306 ZINC	0.636	270.7 Da LogP 1.49 TPSA 81.3	✓ Ro5	✓ Clean	`COC(=O)c1nc(Cl)c(N2CCCCC2)nc1N`
ZINC36079847 ZINC	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC`
ZINC8214428 ZINC	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC`
ZINC12481949 ZINC	0.630	297.7 Da LogP 2.86 TPSA 90.2	✓ Ro5	✓ Clean	`NC(N)=Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1`
ZINC1558406 ZINC	0.629	288.4 Da LogP 3.90 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c(C(=O)c2cc3ccccc3n2C)cc2ccccc21`
ZINC100297583 ZINC	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477 ZINC	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478 ZINC	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2516268 ZINC	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269 ZINC	0.628	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190 ZINC	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840884 ZINC	0.628	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889 ZINC	0.628	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840891 ZINC	0.628	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892 ZINC	0.628	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421 ZINC	0.628	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC72400435 ZINC	0.628	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111 ZINC	0.628	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476 ZINC	0.628	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478 ZINC	0.628	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC8674155 ZINC	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489 ZINC	0.628	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`

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.