Protein target profile

KP13_02575

Formate hydrogenlyase subunit 4

Genome: KpKP13 Gene: hycD AHE43036.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GS64

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Length 307

Pocket druggability 0.998

Direct ligand evidence 0 102 total records

Functional annotation 0 EC 2 GO

Target summary

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

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

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 1.00, P2Rank 0.71). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 1.00. This is a computational pocket signal, not binding validation. Review the complete evidence below

Risks to review

Evidence gaps

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

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 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: 94.83 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 0.998

Structure A0A0H3GS64

Pocket Pocket 1

P2Rank 0.713

Structure A0A0H3GS64

Pocket Pocket 1

ColabFold model

FPocket 0.973 · Pocket 3

P2Rank 0.556 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 108 / 4744 genomes with a hit

Prevalence 2.3%

Cross-references

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

Sequence

UniProt A0A0H3GS64

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.

MSLLIALLQALVLFAVAPLLSGIVRVARARLHNRRGPGVLQEYRDILKLLGRQSVGPDASGWVFRLTPYVMVGVMLTIATALPVVTVDSPLPVLGDLITLIYLFAIARFFFAISGLDTGSPFTALGSSREAMLGVLVEPILLLGLWVAAQVAGSTHISAITDTLYHWPAARSIPLILALCACAFATFIEMGKLPFDLAEAEQELQEGPLSEYSGSGFGILKWGISLKQLVVLQMFVGVFFPWGQMTSFSVGGLLLALVVAVVKLVVGVLIIALFENSMARLRFCATSRVTWAGFGFAFLAFVSLLVA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

35 records

Show feature table

Start	End	DB	Term	Name
189	218	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
150	168	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	22	SignalP_EUK	SignalP-TM	SignalP-TM
5	27	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
61	83	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
93	111	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
112	130	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
275	288	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
169	188	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
132	154	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	92	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
7	301	Pfam	PF00146	NADH dehydrogenase
7	301	InterPro	IPR001694	NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H
169	188	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	274	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	240	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	306	PANTHER	PTHR43359	FORMATE HYDROGENLYASE SUBUNIT 4
93	112	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
194	207	ProSitePatterns	PS00668	Respiratory-chain NADH dehydrogenase subunit 1 signature 2.
194	207	InterPro	IPR018086	NADH:ubiquinone oxidoreductase, subunit 1, conserved site
241	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
289	306	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
307	307	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
229	248	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	65	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
38	53	ProSitePatterns	PS00667	Respiratory-chain NADH dehydrogenase subunit 1 signature 1.
38	53	InterPro	IPR018086	NADH:ubiquinone oxidoreductase, subunit 1, conserved site
287	306	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
131	149	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
66	86	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

0.998

Likely same site as P2Rank 2 1.0 Å 16 shared residues 94% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #21

0.701

Likely same site as P2Rank 3 3.8 Å 11 shared residues 79% 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

0.713

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Surrounding area

Site 2 P2Rank #2

0.629

Likely same site as FPocket 1 1.0 Å 16 shared residues 94% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.136

Likely same site as FPocket 21 3.8 Å 11 shared residues 79% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.066

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Surrounding area

Site 5 P2Rank #5

0.065

Likely same site as FPocket 21 4.8 Å 10 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #3

0.973

Likely same site as P2Rank 1 6.1 Å 12 shared residues 86% of smaller site

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Surrounding area

Site 2 FPocket #7

0.902

Likely same site as P2Rank 5 2.4 Å 8 shared residues 73% of smaller site

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Surrounding area

Site 3 FPocket #18

0.664

Likely same site as P2Rank 4 7.8 Å 6 shared residues 55% 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

0.556

Likely same site as FPocket 3 6.1 Å 12 shared residues 86% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.488

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Surrounding area

Site 3 P2Rank #3

0.241

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Surrounding area

Site 4 P2Rank #4

0.095

Likely same site as FPocket 18 7.8 Å 6 shared residues 55% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.059

Likely same site as FPocket 7 2.4 Å 8 shared residues 73% of smaller site

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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_A0A0H3GS64	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02575	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

CDL PDB via homolog Detail RCSB PDB

CPL 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`
CDL RCSB PDB	6RFR	Q9B6E8	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CPL RCSB PDB	6RFQ	Q9B6E8	758.1 Da LogP 10.94 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC…`
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`
EHZ RCSB PDB	6YJ4	Q9B6E8	584.7 Da LogP 3.04 TPSA 182.5	2 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H]…`
FES RCSB PDB	7DGZ	P03887	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`
LMN RCSB PDB	6RFQ	Q9B6E8	1005.2 Da LogP -1.68 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H](…`
LMT RCSB PDB	6YJ4	Q9B6E8	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
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…`
PLC RCSB PDB	6RFQ	Q9B6E8	622.8 Da LogP 8.12 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)…`
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`
PSC RCSB PDB	6Y79	Q9B6E8	759.1 Da LogP 11.58 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N…`
T7X RCSB PDB	6RFR	Q9B6E8	887.1 Da LogP 9.17 TPSA 209.5	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[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`
UQ9 RCSB PDB	6RFR	Q9B6E8	795.2 Da LogP 16.13 TPSA 52.6	2 viol.	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\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
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…`
ZINC102190506 ZINC	1.000	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	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
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)…`
ZINC13544781 ZINC	1.000	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	1.000	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)…`
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…`
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`
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]…`
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…`
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…`
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…`
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@…`
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)…`
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…`
ZINC13543439 ZINC	0.977	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	0.977	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…`
ZINC27416437 ZINC	0.976	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	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC1532641 ZINC	0.972	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O`
ZINC33822387 ZINC	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC33822389 ZINC	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)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`

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.