Protein target profile

KP13_00987

NADH-quinone oxidoreductase subunit H

Genome: KpKP13 Gene: AHE43483.1 nuoH 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GVQ2

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Length 325

Pocket druggability 0.983

Direct ligand evidence 0 102 total records

Functional annotation 1 EC 6 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.98, P2Rank 0.71). 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 0.71. 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 (%): 41.463 Lower values reduce human off-target concern.
Human E-value: 2.51e-61
Gut microbiome similarity: 2.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 67.23 Higher values support similarity to known essential genes.
DEG E-value: 1.39e-148 Smaller values mean stronger essential-gene similarity.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 93.57 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 0.983

Structure A0A0H3GVQ2

Pocket Pocket 1

P2Rank 0.707

Structure A0A0H3GVQ2

Pocket Pocket 1

ColabFold model

FPocket 0.906 · Pocket 12

P2Rank 0.824 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 137 / 4744 genomes with a hit

Prevalence 2.9%

Cross-references

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

Sequence

UniProt A0A0H3GVQ2

Chemistry

ChEMBL CHEMBL1159657 ChEMBL CHEMBL445024 ChEMBL CHEMBL2269127 ChEMBL CHEMBL320753 ChEMBL CHEMBL396297 ChEMBL CHEMBL1834283 ChEMBL HQH ChEMBL CHEMBL2269126 ChEMBL CHEMBL2269125 ChEMBL CHEMBL365100 ChEMBL CHEMBL1834284 ChEMBL CHEMBL2268799 ChEMBL CHEMBL2272021 ChEMBL CHEMBL2273116 ChEMBL CHEMBL2268801 ChEMBL CHEMBL2273119 ChEMBL CHEMBL2269636 ChEMBL CHEMBL2323448 ChEMBL CHEMBL1834285 ChEMBL CHEMBL2272023 ChEMBL CHEMBL2272022 ChEMBL CHEMBL2273120 ChEMBL CHEMBL2272026 ChEMBL CHEMBL2323449 ChEMBL CHEMBL2272027 ChEMBL CHEMBL2272029 ChEMBL CHEMBL2272025 ChEMBL CHEMBL2396973 ChEMBL CHEMBL2269635

Sequence

Primary amino-acid sequence viewer.

MSWLTPDLIDILLSILKAVVILLVVVTCGAFMSFGERRLLGLFQNRYGPNRVGWGGSLQLVADMIKMFFKEDWIPRFSDRVIFTLAPVIAFTSLLLAFAIVPVSPTWVVADLNIGILFFLMMAGLAVYAVLFAGWSSNNKYSLLGAMRASAQTLSYEVFLGLSLMGVVAQAGSFNMTDIVNNQAHLWNVIPQFFGFVTFAIAGVAVCHRHPFDQPEAEQELADGYHIEYSGMKFGLFFVGEYIGIVTVSALIVTLFFGGWNGPWLPPFIWFALKTAFFMMMFILIRASLPRPRYDQVMSFGWKVCLPLTLVNLLVTAAVILWQAQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

7.1.1.-

Gene Ontology (GO)

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:0003954 Catalysis of the reaction: NADH + H+ + acceptor = NAD+ + reduced acceptor.
GO:0016655 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces a quinone or a similar acceptor molecule.
GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

37 records

Show feature table

Start	End	DB	Term	Name
290	300	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
175	185	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
301	322	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	32	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
258	268	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
81	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
112	133	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
323	325	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	322	PANTHER	PTHR11432	NADH DEHYDROGENASE SUBUNIT 1
12	322	InterPro	IPR001694	NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H
155	174	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
234	257	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	224	ProSitePatterns	PS00668	Respiratory-chain NADH dehydrogenase subunit 1 signature 2.
211	224	InterPro	IPR018086	NADH:ubiquinone oxidoreductase, subunit 1, conserved site
52	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
56	71	ProSitePatterns	PS00667	Respiratory-chain NADH dehydrogenase subunit 1 signature 1.
56	71	InterPro	IPR018086	NADH:ubiquinone oxidoreductase, subunit 1, conserved site
81	103	TMHMM	TMhelix	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.
17	317	Pfam	PF00146	NADH dehydrogenase
17	317	InterPro	IPR001694	NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
10	323	Hamap	MF_01350	NAD(P)H-quinone oxidoreductase subunit 1, chloroplastic [ndhA].
10	323	InterPro	IPR001694	NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H
208	233	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
184	206	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	51	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
134	153	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
70	80	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
186	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
302	324	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
154	174	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
101	111	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
235	257	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
267	289	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
269	289	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 #1

0.983

Likely same site as P2Rank 3 7.8 Å 9 shared residues 90% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #4

0.905

Likely same site as P2Rank 2 0.3 Å 20 shared residues 100% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #2

0.857

Likely same site as P2Rank 1 0.8 Å 15 shared residues 100% of smaller site

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Surrounding area

Site 4 FPocket #5

0.224

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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

0.707

Likely same site as FPocket 2 0.8 Å 15 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.636

Likely same site as FPocket 4 0.3 Å 20 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.387

Likely same site as FPocket 1 7.8 Å 9 shared residues 90% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.081

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Surrounding area

Site 5 P2Rank #5

0.077

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #12

0.906

Likely same site as P2Rank 2 6.5 Å 13 shared residues 87% of smaller site

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Surrounding area

Site 2 FPocket #1

0.859

Likely same site as P2Rank 1 3.3 Å 24 shared residues 92% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #6

0.239

Likely same site as P2Rank 3 2.2 Å 12 shared residues 92% 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

0.824

Likely same site as FPocket 1 3.3 Å 24 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.802

Likely same site as FPocket 12 6.5 Å 13 shared residues 87% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.608

Likely same site as FPocket 6 2.2 Å 12 shared residues 92% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.094

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Surrounding area

Site 5 P2Rank #5

0.019

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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_A0A0H3GVQ2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00987	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.

102 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 52 records from similar proteins

Structural ligands 23 0 loaded crystals

Measured bioactivity 29 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PE PDB via homolog 748.1 Da · LogP 12.06 · TPSA 134.4 Open detail RCSB PDB

970 PDB via homolog Detail RCSB PDB

AYA PDB via homolog Detail RCSB PDB

BCR PDB via homolog Detail RCSB PDB

CDL PDB via homolog Detail RCSB PDB

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
3PE RCSB PDB	6QC2	O78747	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
970 RCSB PDB	6ZKL	O78747	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@…`
AYA RCSB PDB	6ZKL	O78747	131.1 Da LogP -0.40 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)NC(=O)C`
BCR RCSB PDB	6L7O	Q8DL32	536.9 Da LogP 12.61 TPSA 0.0	2 viol.	✓ Clean	`CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C…`
CDL RCSB PDB	6QC2	O78747	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
DCQ RCSB PDB	6ZKA	O78747	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C`
DGD RCSB PDB	6KHI	Q8DL32	949.3 Da LogP 7.61 TPSA 231.1	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…`
FES RCSB PDB	6Q8O	Q60019	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FME RCSB PDB	6ZKL	O78747	177.2 Da LogP -0.06 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](C(=O)O)NC=O`
HQK RCSB PDB	6Q8X	Q60019	364.9 Da LogP 5.24 TPSA 34.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(cc1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl`
LHG RCSB PDB	6KHI	Q8DL32	723.0 Da LogP 9.89 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@…`
LMG RCSB PDB	6KHI	Q8DL32	787.2 Da LogP 9.78 TPSA 152.0	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…`
MYR RCSB PDB	6ZKB	O78747	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
PC1 RCSB PDB	7DGQ	P03887	790.2 Da LogP 12.17 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])…`
PEE RCSB PDB	5GUP	O79874	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
PGT RCSB PDB	6TJV	Q8DL32	751.0 Da LogP 10.67 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC…`
PL9 RCSB PDB	6KHJ	Q8DL32	749.2 Da LogP 16.57 TPSA 34.1	2 viol.	Alert	`CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=…`
PLX RCSB PDB	5GUP	O79874	767.1 Da LogP 11.61 TPSA 114.7	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCC…`
PNS RCSB PDB	5LNK	O78747	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O`
PQN RCSB PDB	6L7P	Q8DL32	450.7 Da LogP 9.16 TPSA 34.1	1 viol.	Alert	`CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CC…`
SQD RCSB PDB	6KHI	Q8DL32	795.1 Da LogP 8.12 TPSA 186.1	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C…`
UQ2 RCSB PDB	7DGQ	P03887	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C`
ZMP RCSB PDB	5LNK	O78747	568.7 Da LogP 4.07 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C…`

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
CHEMBL1159657 ChEMBL	P03887	9.10 ~0.8 nM	608.9 Da LogP 7.47 TPSA 105.5	2 viol.	✓ Clean	`CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@…`
CHEMBL445024 ChEMBL	P03887	8.82 ~1.5 nM	580.9 Da LogP 8.09 TPSA 96.2	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL2269127 ChEMBL	P03887	8.70 ~2.0 nM	580.9 Da LogP 8.09 TPSA 96.2	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL320753 ChEMBL	P03887	8.68 ~2.1 nM	564.9 Da LogP 9.12 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL396297 ChEMBL	P03887	8.68 ~2.1 nM	564.9 Da LogP 9.12 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL1834283 ChEMBL	P03887	8.54 ~2.9 nM	582.9 Da LogP 9.07 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
HQH ChEMBL	P03887	8.52 ~3.0 nM	415.6 Da LogP 5.05 TPSA 71.6	1 viol.	✓ Clean	`C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC…`
CHEMBL2269126 ChEMBL	P03887	7.80 ~15.8 nM	592.9 Da LogP 9.90 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC…`
CHEMBL2269125 ChEMBL	P03887	7.77 ~17.0 nM	592.9 Da LogP 9.90 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CCC…`
CHEMBL365100 ChEMBL	P03887	7.74 ~18.2 nM	421.5 Da LogP 5.03 TPSA 74.9	1 viol.	✓ Clean	`Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C…`
CHEMBL1834284 ChEMBL	P03887	7.51 ~30.9 nM	600.9 Da LogP 9.36 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL2268799 ChEMBL	P03887	7.12 ~75.9 nM	433.5 Da LogP 6.07 TPSA 48.0	1 viol.	✓ Clean	`COc1ccc(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2…`
CHEMBL2272021 ChEMBL	P03887	7.11 ~77.6 nM	477.6 Da LogP 4.82 TPSA 82.1	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)…`
CHEMBL2273116 ChEMBL	P03887	7.03 ~93.3 nM	419.5 Da LogP 5.72 TPSA 56.8	1 viol.	✓ Clean	`COc1ccc(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc…`
CHEMBL2268801 ChEMBL	P03887	6.92 ~120.2 nM	405.5 Da LogP 6.08 TPSA 39.7	1 viol.	✓ Clean	`COc1ccc(CNCc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC`
CHEMBL2273119 ChEMBL	P03887	6.78 ~166.0 nM	433.5 Da LogP 6.11 TPSA 56.8	1 viol.	✓ Clean	`CCC(C)(C)c1ccc(Oc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)c…`
CHEMBL2269636 ChEMBL	P03887	6.57 ~269.2 nM	280.4 Da LogP 3.04 TPSA 62.1	✓ Ro5	✓ Clean	`CCCCCCCC1=C(C)C(=O)N2CC/C(=N\O)C2O1`
CHEMBL2323448 ChEMBL	P03887	6.57 ~269.2 nM	564.9 Da LogP 9.12 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL1834285 ChEMBL	P03887	6.51 ~309.0 nM	618.9 Da LogP 9.66 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL2272023 ChEMBL	P03887	6.47 ~338.8 nM	463.5 Da LogP 4.48 TPSA 90.9	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)c…`
CHEMBL2272022 ChEMBL	P03887	6.43 ~371.5 nM	491.6 Da LogP 5.21 TPSA 82.1	1 viol.	Alert	`CCN(CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)c1ccc(Oc2…`
CHEMBL2273120 ChEMBL	P03887	6.38 ~416.9 nM	419.5 Da LogP 5.72 TPSA 56.8	1 viol.	✓ Clean	`COc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)c…`
CHEMBL2272026 ChEMBL	P03887	6.33 ~467.7 nM	491.6 Da LogP 5.21 TPSA 82.1	1 viol.	Alert	`COC1=C(OC)C(=O)C(CCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C…`
CHEMBL2323449 ChEMBL	P03887	6.24 ~575.4 nM	618.9 Da LogP 9.66 TPSA 76.0	2 viol.	✓ Clean	`CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC…`
CHEMBL2272027 ChEMBL	P03887	6.21 ~616.6 nM	547.7 Da LogP 6.77 TPSA 82.1	2 viol.	Alert	`COC1=C(OC)C(=O)C(CCCCCCN(C)C(=O)c2ccc(Oc3ccc(C(…`
CHEMBL2272029 ChEMBL	P03887	6.19 ~645.7 nM	297.4 Da LogP 4.48 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1`
CHEMBL2272025 ChEMBL	P03887	6.08 ~831.8 nM	477.6 Da LogP 4.87 TPSA 82.1	✓ Ro5	Alert	`CCCCc1ccc(Oc2ccc(C(=O)N(C)CC3=C(C)C(=O)C(OC)=C(…`
CHEMBL2396973 ChEMBL	P03887	6.08 ~831.8 nM	293.5 Da LogP 4.24 TPSA 49.2	✓ Ro5	✓ Clean	`CCCCCCCCCCc1nc(N(C)C)nc(C)c1O`
CHEMBL2269635 ChEMBL	P03887	6.04 ~912.0 nM	378.4 Da LogP 4.28 TPSA 71.4	✓ Ro5	✓ Clean	`CC1=C(C(C)c2cccc(Oc3ccccc3)c2)OC2/C(=N/O)CCN2C1…`

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…`
ZINC13522091 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC1529498 ZINC	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417 ZINC	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1530836 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…`
ZINC1628119 ZINC	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2548962 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…`
ZINC2575028 ZINC	1.000	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O`
ZINC3860715 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…`
ZINC3874884 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC3874885 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc…`
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)…`
ZINC8660420 ZINC	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…`
ZINC7737511 ZINC	0.878	327.4 Da LogP 3.93 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC`
ZINC226792912 ZINC	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…`
ZINC226792928 ZINC	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…`
ZINC230121190 ZINC	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…`
ZINC230121201 ZINC	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…`
ZINC138457918 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828 ZINC	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203 ZINC	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC13813085 ZINC	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…`
ZINC13813088 ZINC	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…`
ZINC2115043 ZINC	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…`
ZINC36387001 ZINC	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…`
ZINC3947515 ZINC	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC2242696 ZINC	0.810	273.3 Da LogP -1.39 TPSA 124.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…`
ZINC2566274 ZINC	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…`
ZINC2572098 ZINC	0.810	202.2 Da LogP -0.90 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O`
ZINC3160730 ZINC	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907 ZINC	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003 ZINC	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC5706638 ZINC	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(…`
ZINC5706639 ZINC	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(…`
ZINC5706640 ZINC	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=…`
ZINC86037074 ZINC	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`

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.