Protein target profile

KP13_03754

putative manganese transport protein mntH

Genome: KpKP13 Gene: AHE43373.1 mntH 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GTA3

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Length 392

Pocket druggability 0.985

Direct ligand evidence 0 85 total records

Functional annotation 0 EC 9 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

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.98, P2Rank 0.85). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.98. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.85. 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: Hit
Human identity (%): 46.377 Lower values reduce human off-target concern.
Human E-value: 4.91e-17
Gut microbiome similarity: 2.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 41.514 Higher values support similarity to known essential genes.
DEG E-value: 4.15e-89 Smaller values mean stronger essential-gene similarity.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 82.17 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 0.985

Structure A0A0H3GTA3

Pocket Pocket 2

P2Rank 0.846

Structure A0A0H3GTA3

Pocket Pocket 1

ColabFold model

FPocket 0.715 · Pocket 22

P2Rank 0.394 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 129 / 4744 genomes with a hit

Prevalence 2.7%

Cross-references

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

Sequence

UniProt A0A0H3GTA3

Chemistry

ChEMBL CHEMBL3145266 ChEMBL CHEMBL2079088 ChEMBL CHEMBL1933782 ChEMBL CHEMBL3145267 ChEMBL CHEMBL3145276 ChEMBL CHEMBL3145277 ChEMBL CHEMBL1933791 ChEMBL CHEMBL1933792 ChEMBL CHEMBL3145278 ChEMBL CHEMBL1933793 ChEMBL CHEMBL3145279 ChEMBL CHEMBL1933794 ChEMBL CHEMBL3145268 ChEMBL CHEMBL1933783 ChEMBL CHEMBL1197758 ChEMBL CHEMBL3145265 ChEMBL CHEMBL3145274 ChEMBL CHEMBL1933784 ChEMBL CHEMBL3145257 ChEMBL CHEMBL3145251 ChEMBL CHEMBL1933795 ChEMBL CHEMBL3145252 ChEMBL CHEMBL1933785 ChEMBL CHEMBL3145246 ChEMBL CHEMBL3145258 ChEMBL CHEMBL3145259 ChEMBL CHEMBL3145260 ChEMBL CHEMBL1933786 ChEMBL CHEMBL3145269 ChEMBL CHEMBL1933787 ChEMBL CHEMBL3145273 ChEMBL CHEMBL3145261

Sequence

Primary amino-acid sequence viewer.

MGPAFVAAIGYIDPGNFATNIQAGASFGYQLLWVVVWANLMAMLIQVLSAKLGIATGKNLAEQIRDHYPRPVVWFYWVQAEIIAMATDLAEFIGAAIGFKLVLGVSLLQGAVLTGVATFLILMLQRRGQKPLEKVIGGLLLFVAVAYVVELIFSQPALAPLTKGLVIPTLPNGEAVFLAAGVLGATIMPHVIYLHSSLTQHLHGGTRKERYNATRWDVAIAMTIAGFVNLAMMATAAAAFHFNGHTGVADLDQAYMTLEPLLSHAAATIFGLSLIAAGLSSTVVGTLAGQVVMQGFIRFHIPLWFRRAITMLPSFVVILLGLDPTRILVMSQVLLSFGIALALVPLLIFTSNAKLMGDLVNTRWVRGIGWAIVAIVVSLNGWLIVGSLLGVD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

GO:0030001 The directed movement of metal ions, any metal ion with an electric charge, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0046873 Enables the transfer of metal ions 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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015086 Enables the transfer of cadmium (Cd) ions from one side of a membrane to the other.
GO:0005384 Enables the transfer of manganese (Mn) ions from one side of a membrane to the other.
GO:0046872 Binding to a metal ion.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
GO:0034755 A process in which an iron ion is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
262	292	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
328	349	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	349	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
125	135	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	240	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	356	NCBIfam	TIGR01197	metal ion transporter, metal ion (Mn2+/Fe2+) transporter (Nramp) family
1	356	InterPro	IPR001046	NRAMP family
74	97	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
216	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	362	Pfam	PF01566	Natural resistance-associated macrophage protein
17	362	InterPro	IPR001046	NRAMP family
278	297	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
278	297	InterPro	IPR001046	NRAMP family
129	150	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
129	150	InterPro	IPR001046	NRAMP family
179	202	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
179	202	InterPro	IPR001046	NRAMP family
104	123	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
104	123	InterPro	IPR001046	NRAMP family
76	102	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
76	102	InterPro	IPR001046	NRAMP family
2	355	NCBIfam	NF037982	Nramp family divalent metal transporter
243	261	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
260	282	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	102	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
136	155	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
293	303	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	30	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
175	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	54	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	215	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
103	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	55	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
303	322	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
392	392	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
350	369	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
156	174	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
304	322	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	389	PANTHER	PTHR11706	SOLUTE CARRIER PROTEIN FAMILY 11 MEMBER
1	389	InterPro	IPR001046	NRAMP family
102	124	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
323	327	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
175	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	388	Hamap	MF_00221	Divalent metal cation transporter MntH [mntH].
1	388	InterPro	IPR001046	NRAMP family
55	73	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
75	97	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
370	391	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	155	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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 #2

0.985

Likely same site as P2Rank 1 2.3 Å 28 shared residues 93% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #32

0.444

Likely same site as P2Rank 2 6.7 Å 5 shared residues 50% 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

0.846

Likely same site as FPocket 2 2.3 Å 28 shared residues 93% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.513

Likely same site as FPocket 32 6.7 Å 5 shared residues 50% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.107

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Surrounding area

Site 4 P2Rank #4

0.044

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Surrounding area

Site 5 P2Rank #5

0.039

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #22

0.715

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Surrounding area

Site 2 FPocket #20

0.658

Likely same site as P2Rank 2 4.2 Å 10 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

0.394

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Surrounding area

Site 2 P2Rank #2

0.292

Likely same site as FPocket 20 4.2 Å 10 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.055

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Surrounding area

Site 4 P2Rank #4

0.051

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Surrounding area

Site 5 P2Rank #5

0.017

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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_A0A0H3GTA3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03754	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.

85 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 35 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 32 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

DMU PDB via homolog 482.6 Da · LogP -1.23 · TPSA 178.5 Open detail RCSB PDB

NJZ PDB via homolog Detail RCSB PDB

OLC PDB via homolog Detail RCSB PDB

CHEMBL3145266 ChEMBL via homolog · pchembl 7.22 (~60.3 nM) Detail ChEMBL

CHEMBL2079088 ChEMBL via homolog · pchembl 6.85 (~141.3 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
DMU RCSB PDB	5M87	E4KPW4	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
NJZ RCSB PDB	6TL2	E4KPW4	333.3 Da LogP 2.70 TPSA 99.7	✓ Ro5	✓ Clean	`[H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N`
OLC RCSB PDB	6C3I	Q9RTP8	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)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
CHEMBL3145266 ChEMBL	P49281	7.22 ~60.3 nM	296.3 Da LogP 2.44 TPSA 93.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc([N+](=O)[O-])c…`
CHEMBL2079088 ChEMBL	P49281	6.85 ~141.3 nM	344.5 Da LogP 3.84 TPSA 112.9	✓ Ro5	✓ Clean	`N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12`
CHEMBL1933782 ChEMBL	P49281	6.82 ~151.4 nM	333.4 Da LogP 4.26 TPSA 50.9	✓ Ro5	✓ Clean	`Cc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL3145267 ChEMBL	P49281	6.82 ~151.4 nM	319.3 Da LogP 3.55 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1`
CHEMBL3145276 ChEMBL	P49281	6.77 ~169.8 nM	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1cccc(C(F)(F)F…`
CHEMBL3145277 ChEMBL	P49281	6.70 ~199.5 nM	339.3 Da LogP 2.03 TPSA 122.9	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc([N+](=O)[…`
CHEMBL1933791 ChEMBL	P49281	6.68 ~208.9 nM	369.4 Da LogP 4.41 TPSA 60.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)c…`
CHEMBL1933792 ChEMBL	P49281	6.58 ~263.0 nM	339.4 Da LogP 4.41 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1cc(-c3ccccc3)ccc1-2`
CHEMBL3145278 ChEMBL	P49281	6.58 ~263.0 nM	342.3 Da LogP 2.27 TPSA 89.0	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1F`
CHEMBL1933793 ChEMBL	P49281	6.57 ~269.2 nM	353.4 Da LogP 4.71 TPSA 50.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)cc1`
CHEMBL3145279 ChEMBL	P49281	6.54 ~288.4 nM	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc(C(F)(F)F)…`
CHEMBL1933794 ChEMBL	P49281	6.51 ~309.0 nM	342.2 Da LogP 3.50 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1cc(Br)ccc1-2`
CHEMBL3145268 ChEMBL	P49281	6.50 ~316.2 nM	319.3 Da LogP 3.55 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1cccc(C(F)(F)F)c1`
CHEMBL1933783 ChEMBL	P49281	6.48 ~331.1 nM	349.4 Da LogP 3.96 TPSA 60.2	✓ Ro5	✓ Clean	`COc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL1197758 ChEMBL	P49281	6.46 ~346.7 nM	296.5 Da LogP 2.87 TPSA 99.7	✓ Ro5	✓ Clean	`Cc1cc(C)c(CSC(=N)N)c(C)c1CSC(=N)N`
CHEMBL3145265 ChEMBL	P49281	6.44 ~363.1 nM	276.3 Da LogP 2.41 TPSA 74.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C#N)cc1`
CHEMBL3145274 ChEMBL	P49281	6.41 ~389.0 nM	325.4 Da LogP 3.89 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccc(F)cc3s2)c(=O)c1-c1ccccc1`
CHEMBL1933784 ChEMBL	P49281	6.40 ~398.1 nM	337.4 Da LogP 4.09 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2`
CHEMBL3145257 ChEMBL	P49281	6.39 ~407.4 nM	308.3 Da LogP 2.43 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1`
CHEMBL3145251 ChEMBL	P49281	6.37 ~426.6 nM	307.4 Da LogP 3.75 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1-c1ccccc1`
CHEMBL1933795 ChEMBL	P49281	6.28 ~524.8 nM	288.3 Da LogP 2.61 TPSA 74.7	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)CCc1nn(-c3ccccn3)c(O)c1-2`
CHEMBL3145252 ChEMBL	P49281	6.28 ~524.8 nM	290.3 Da LogP 3.02 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1`
CHEMBL1933785 ChEMBL	P49281	6.25 ~562.3 nM	363.4 Da LogP 3.65 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL3145246 ChEMBL	P49281	6.19 ~645.7 nM	294.3 Da LogP 2.12 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1`
CHEMBL3145258 ChEMBL	P49281	6.18 ~660.7 nM	324.3 Da LogP 2.13 TPSA 89.0	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1`
CHEMBL3145259 ChEMBL	P49281	6.16 ~691.8 nM	308.3 Da LogP 2.43 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1`
CHEMBL3145260 ChEMBL	P49281	6.15 ~707.9 nM	339.3 Da LogP 2.03 TPSA 122.9	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1[N+](=O…`
CHEMBL1933786 ChEMBL	P49281	6.14 ~724.4 nM	319.4 Da LogP 3.95 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1nc3ccccc3s1)CCc1ccccc1-2`
CHEMBL3145269 ChEMBL	P49281	6.11 ~776.2 nM	323.4 Da LogP 2.71 TPSA 77.0	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1`
CHEMBL1933787 ChEMBL	P49281	6.08 ~831.8 nM	263.3 Da LogP 2.74 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2`
CHEMBL3145273 ChEMBL	P49281	6.04 ~912.0 nM	269.3 Da LogP 2.68 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(F)cc1`
CHEMBL3145261 ChEMBL	P49281	6.00 ~1.0 µM	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1C(F)(F)F`

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
ZINC100053689 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC101463415 ZINC	1.000	263.3 Da LogP 2.74 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2`
ZINC1501015302 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1501016272 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016315 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC2038077522 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2038077523 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2039285652 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC221534416 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
ZINC238809244 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC32840893 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840894 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840901 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840902 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840904 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC58649715 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001 ZINC	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC725433050 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC73240075 ZINC	1.000	290.3 Da LogP 3.02 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1`
ZINC77311968 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC98208566 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO`
ZINC32840885 ZINC	0.943	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467566 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=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.