Protein target profile

KP13_05262

Aldehyde dehydrogenase-like protein

Genome: KpKP13 Gene: AHE44668.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GPP5

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Length 462

Pocket druggability 0.544

Direct ligand evidence 0 67 total records

Functional annotation 0 EC 5 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. Moderate predicted binding pocket FPocket selected-pocket score 0.54. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.79. Structure available AlphaFold DB model + ColabFold model 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 (%): 35.816 Lower values reduce human off-target concern.
Human E-value: 3.0999999999999997e-46
Gut microbiome similarity: 1.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 74.187 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.55 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 0.544

Structure A0A0H3GPP5

Pocket Pocket 2

P2Rank 0.792

Structure A0A0H3GPP5

Pocket Pocket 1

ColabFold model

FPocket 0.215 · Pocket 1

P2Rank 0.797 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 84 / 4744 genomes with a hit

Prevalence 1.8%

Cross-references

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

Sequence

UniProt A0A0H3GPP5

Chemistry

ChEMBL CHEMBL378577 ChEMBL CHEMBL109 ChEMBL CHEMBL2105613 ChEMBL CHEMBL433 ChEMBL CHEMBL5169766

Sequence

Primary amino-acid sequence viewer.

MMNLSATHAVSVNPTTGEVVSSLPWASEREVDAAIALAAAGYRQWRQTPLADRADALRRIGAALRARGEEVAQMITLEMGKPIAQARGEVAKSANLCDWYAEHGPAMLATEATLVENNQAVIEYRPLGAILAVMPWNFPVWQVMRGAVPILLAGNSYLLKHAPNVMGSARLLGEIFAAAGLPDGVFGWVNATNDGVSQIINDDRIAAVTVTGSVRAGKAIGAQAGAALKKCVLELGGSDPFIVLNDADLDEAVKAAVTGRYQNSGQVCAASKRFILEAGIAEAFTRKFVDAVAALKMGDPRDEQNYVGPMARFDLRDELHQQVTATLDEGATLLLGAEKIEGAGNYYAPTVLGNVTAGMTGFRQELFGPVATLTTARDADHALALANDSEFGLSATVYTTDEAQAQRFARELECGGVFLNGYCASDARVAFGGVKKSGFGRELSHFGLHEFCNAQTVWKDRR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+.
GO:0004777 Catalysis of the reaction: succinate semialdehyde + NAD+ + H2O = succinate + NADH + H+.
GO:0009447 The chemical reactions and pathways resulting in the breakdown of putrescine, 1,4-diaminobutane; putrescine is the metabolic precursor of spermidine and spermine.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
9	460	SUPERFAMILY	SSF53720	ALDH-like
9	460	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
10	459	PANTHER	PTHR43217	SUCCINATE SEMIALDEHYDE DEHYDROGENASE [NAD(P)+] SAD
10	459	InterPro	IPR047110	Succinate-semialdehyde dehydrogenase [NADP(+)] GABD/Sad-like
41	458	CDD	cd07100	ALDH_SSADH1_GabD1
41	458	InterPro	IPR044148	Succinate-semialdehyde dehydrogenase GabD1-like
13	450	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
13	450	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
237	428	FunFam	G3DSA:3.40.309.10:FF:000010	Gamma-aminobutyraldehyde dehydrogenase
237	426	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
237	426	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
9	246	FunFam	G3DSA:3.40.605.10:FF:000012	NAD-dependent succinate-semialdehyde dehydrogenase
261	272	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
261	272	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
9	457	Pfam	PF00171	Aldehyde dehydrogenase family
9	457	InterPro	IPR015590	Aldehyde dehydrogenase domain

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

0.544

Likely same site as P2Rank 1 5.0 Å 9 shared residues 69% of smaller site

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Surrounding area

Site 2 FPocket #1

0.26

Likely same site as P2Rank 2 1.8 Å 17 shared residues 94% 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

0.792

Likely same site as FPocket 2 5.0 Å 9 shared residues 69% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.775

Likely same site as FPocket 1 1.8 Å 17 shared residues 94% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.117

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Surrounding area

Site 4 P2Rank #4

0.096

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Surrounding area

Site 5 P2Rank #5

0.08

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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

0.797

Likely same site as FPocket 1 4.0 Å 16 shared residues 67% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.789

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Surrounding area

Site 3 P2Rank #3

0.17

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Surrounding area

Site 4 P2Rank #4

0.045

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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_A0A0H3GPP5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05262	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.

67 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 17 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0D8 PDB via homolog 75.1 Da · LogP -0.67 · TPSA 46.2 Open detail RCSB PDB

7PE PDB via homolog Detail RCSB PDB

AE3 PDB via homolog Detail RCSB PDB

CHT PDB via homolog Detail RCSB PDB

DTT 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
0D8 RCSB PDB	4V37	P17202	75.1 Da LogP -0.67 TPSA 46.2	✓ Ro5	✓ Clean	`C(CN)CO`
7PE RCSB PDB	2WOX	Q9HTJ1	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
AE3 RCSB PDB	4V37	P17202	134.2 Da LogP 0.03 TPSA 38.7	✓ Ro5	✓ Clean	`CCOCCOCCO`
CHT RCSB PDB	4V3F	P17202	104.2 Da LogP -0.32 TPSA 20.2	✓ Ro5	✓ Clean	`C[N+](C)(C)CCO`
DTT RCSB PDB	4CBB	Q9HTJ1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DXC RCSB PDB	2OPX	P25553	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
ETX RCSB PDB	4V3F	P17202	90.1 Da LogP 0.02 TPSA 29.5	✓ Ro5	✓ Clean	`CCOCCO`
LAC RCSB PDB	2IMP	P25553	90.1 Da LogP -0.55 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)O`
PE4 RCSB PDB	4CAZ	Q9HTJ1	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
SIN RCSB PDB	2W8Q	P51649	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TOE RCSB PDB	2XDR	Q9HTJ1	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE RCSB PDB	4CAZ	Q9HTJ1	667.5 Da LogP -2.95 TPSA 317.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL378577 ChEMBL	P51649	6.46 ~346.7 nM	148.2 Da LogP 1.76 TPSA 37.3	✓ Ro5	✓ Clean	`C=CC(=O)c1ccc(O)cc1`
CHEMBL109 ChEMBL	P51649	—	144.2 Da LogP 2.29 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(CCC)C(=O)O`
CHEMBL2105613 ChEMBL	P51649	—	310.4 Da LogP 0.24 TPSA 77.4	✓ Ro5	✓ Clean	`CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]`
CHEMBL433 ChEMBL	P51649	—	166.2 Da LogP -2.04 TPSA 40.1	✓ Ro5	✓ Clean	`CCCC(CCC)C(=O)[O-].[Na+]`
CHEMBL5169766 ChEMBL	P49189	—	298.4 Da LogP 2.55 TPSA 69.0	✓ Ro5	✓ Clean	`N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1`

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
ZINC12493596 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC257356883 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743 ZINC	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917 ZINC	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC118912568 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC…`
ZINC118912569 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC1857533486 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C…`
ZINC1857533487 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC253534396 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC253534397 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC257358866 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358867 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358868 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358869 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC37245807 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC37245810 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC59560281 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC8837267 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC257357698 ZINC	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4…`
ZINC31540161 ZINC	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[…`
ZINC118912987 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC118912988 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C…`
ZINC118912989 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC119071858 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4…`
ZINC12402838 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC1857741700 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC2160209 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]…`
ZINC253497499 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]…`
ZINC253497500 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4…`
ZINC253497501 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4…`
ZINC253497502 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]…`
ZINC253507466 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253507471 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253507477 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253610609 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC257359259 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC257359260 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC257359261 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC32296900 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC4081642 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC4081644 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC4429667 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]…`

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.