KpATCC43816 Protein target profile

bacterial regulatory, gntR family protein

Accession: VK055_1966

Gene: AIK80573.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GL11

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Length 444

Pocket druggability (P2Rank · AlphaFold DB model) 0.853

Direct ligand evidence 0 69 total records

Functional annotation 0 EC 7 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 0.56. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.85. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 26.962 Lower values reduce human off-target concern.
Human E-value: 2.75e-15
Gut microbiome similarity: 0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 27.273 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 90.62 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.853

Structure A0A0H3GL11

Pocket Pocket 1

Druggability (FPocket) 0.557

Structure A0A0H3GL11

Pocket Pocket 1

ColabFold model

P2Rank 0.789 · Pocket 1

FPocket 0.414 · Pocket 8

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 28 / 4744 genomes with a hit

Prevalence 0.6%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKARYKAVVDRYAQAIRSGQLPAGSRLPTHRTLAAGERISLATATRVYRELEEMGLVSGETGRGTFVRDLSLPPGHGVDQQVEAADVVDLNFNYPSLPDQGDALREALRQLAMVGDIDSHLRYQPHAGRLAERDIIARHLTCQHFAPDAENVLIVNGAQHGLAVTVMGLLRPGDVVAVDALTYSGFKVLAALYHLELAAIPCRPEGPDLQALQTLCQQRRVRAVYTMPTLHNPLGWVLNTGQRQALADLARQHDLLIIEDAAYARLVSHPPPPVVSYAPERTVYVTGFSKNIATGLRVGVVISPPRYRPEIERAIRATTWNTPTLISSLICAWIEDGTVARFETQKRQDARQRQQVAREVLCGLPVVSHPDSYFVWLPLGEESRADRLANALMERRISVSTAEPFCVSATIPQALRIALGSVPFDSLRPALLSVRDAVEYEQYR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
5	67	Pfam	PF00392	Bacterial regulatory proteins, gntR family
5	67	InterPro	IPR000524	Transcription regulator HTH, GntR
4	72	Gene3D	G3DSA:1.10.10.10	-
4	72	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
2	438	PANTHER	PTHR46577	HTH-TYPE TRANSCRIPTIONAL REGULATORY PROTEIN GABR
75	438	SUPERFAMILY	SSF53383	PLP-dependent transferases
75	438	InterPro	IPR015424	Pyridoxal phosphate-dependent transferase
86	419	Pfam	PF00155	Aminotransferase class I and II
86	419	InterPro	IPR004839	Aminotransferase, class I/classII
4	77	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
4	77	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
4	68	CDD	cd07377	WHTH_GntR
4	68	InterPro	IPR000524	Transcription regulator HTH, GntR
8	67	SMART	SM00345	gntr3
8	67	InterPro	IPR000524	Transcription regulator HTH, GntR
88	423	CDD	cd00609	AAT_like
85	422	Gene3D	G3DSA:3.90.1150.10	Aspartate Aminotransferase, domain 1
85	422	InterPro	IPR015422	Pyridoxal phosphate-dependent transferase, small domain
122	338	Gene3D	G3DSA:3.40.640.10	-
122	338	InterPro	IPR015421	Pyridoxal phosphate-dependent transferase, major domain
2	70	ProSiteProfiles	PS50949	GntR-type HTH domain profile.
2	70	InterPro	IPR000524	Transcription regulator HTH, GntR

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.853

Likely same site as FPocket 1 4.1 Å 15 shared residues 94% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.389

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Surrounding area

Pocket 3 P2Rank #3

0.097

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Surrounding area

Pocket 4 P2Rank #4

0.06

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Surrounding area

Pocket 5 P2Rank #5

0.046

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.557

Likely same site as P2Rank 1 4.1 Å 15 shared residues 94% of smaller site

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.789

Likely same site as FPocket 28 3.3 Å 22 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.356

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Surrounding area

Pocket 3 P2Rank #3

0.147

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Surrounding area

Pocket 4 P2Rank #4

0.075

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Surrounding area

Pocket 5 P2Rank #5

0.046

Likely same site as FPocket 8 5.3 Å 9 shared residues 90% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #8

0.414

Likely same site as P2Rank 5 5.3 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 2 FPocket #28

0.267 Unusual size

Likely same site as P2Rank 1 3.3 Å 22 shared residues 92% of smaller site

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Surrounding area

Pocket 3 FPocket #9

0.228

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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_A0A0H3GL11	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1966	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.

69 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 19 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 9 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3EE PDB via homolog 207.2 Da · LogP 0.50 · TPSA 97.5 Open detail RCSB PDB

AKG PDB via homolog Detail RCSB PDB

G9A PDB via homolog Detail RCSB PDB

HCI PDB via homolog Detail RCSB PDB

KMT 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
3EE RCSB PDB	3WX9	O57946	207.2 Da LogP 0.50 TPSA 97.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N`
AKG RCSB PDB	3AOW	O57946	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
G9A RCSB PDB	3WX9	O57946	130.1 Da LogP 0.10 TPSA 74.6	✓ Ro5	✓ Clean	`C(/C=C/C(=O)O)C(=O)O`
HCI RCSB PDB	1V2F	Q75WK2	150.2 Da LogP 1.70 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CCC(=O)O`
KMT RCSB PDB	1V2E	Q75WK2	148.2 Da LogP 0.39 TPSA 54.4	✓ Ro5	✓ Clean	`CSCCC(=O)C(=O)O`
KYA RCSB PDB	3AV7	O57946	189.2 Da LogP 1.64 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(cc(n2)C(=O)O)O`
KYN RCSB PDB	3AV7	O57946	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N`
N5F RCSB PDB	3CBF	Q72LL6	392.3 Da LogP 0.50 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=…`
PGU RCSB PDB	2ZYJ	Q72LL6	378.3 Da LogP 0.11 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…`
PMP RCSB PDB	3AV7	O57946	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN)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
CHEMBL2047861 ChEMBL	Q64602	6.93 ~117.5 nM	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
CHEMBL2049092 ChEMBL	Q64602	6.86 ~138.0 nM	208.2 Da LogP 0.30 TPSA 75.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2`
CHEMBL2049093 ChEMBL	Q64602	6.59 ~257.0 nM	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(Cl)ccc2N(O)C1=O`
CHEMBL2047851 ChEMBL	Q64602	6.58 ~263.0 nM	178.2 Da LogP 0.29 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccccc2N(O)C1=O`
CHEMBL2047862 ChEMBL	Q64602	6.43 ~371.5 nM	192.2 Da LogP 0.60 TPSA 66.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2`
CHEMBL2049094 ChEMBL	Q64602	6.40 ~398.1 nM	192.2 Da LogP 0.60 TPSA 66.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C[C@H](N)C(=O)N2O`
CHEMBL2049095 ChEMBL	Q64602	6.31 ~489.8 nM	246.2 Da LogP 1.31 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O`
CHEMBL2047856 ChEMBL	Q64602	6.20 ~631.0 nM	196.2 Da LogP 0.43 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2cccc(F)c2N(O)C1=O`
CHEMBL1215659 ChEMBL	Q64602	6.00 ~1.0 µM	362.4 Da LogP 0.79 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)c…`

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
ZINC1532708 ZINC	1.000	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC31439487 ZINC	1.000	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC31439491 ZINC	1.000	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC43204969 ZINC	1.000	362.4 Da LogP 0.79 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC901103 ZINC	1.000	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccccc1C(=O)C[C@@H](N)C(=O)O`
ZINC537891 ZINC	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)…`
ZINC538273 ZINC	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC406914 ZINC	0.800	222.2 Da LogP 1.72 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(CCC(=O)O)cc1`
ZINC38424428 ZINC	0.793	375.4 Da LogP 1.93 TPSA 75.0	✓ Ro5	✓ Clean	`CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4…`
ZINC22056311 ZINC	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1…`
ZINC22056381 ZINC	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c…`
ZINC1532705 ZINC	0.769	249.2 Da LogP 0.20 TPSA 120.1	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CO)c1O`
ZINC22065452 ZINC	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)…`
ZINC22065454 ZINC	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c…`
ZINC9998612 ZINC	0.750	226.3 Da LogP 3.37 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(-c2ccccc2)cc1`
ZINC2163727 ZINC	0.739	222.2 Da LogP 1.72 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCc1cccc(CCC(=O)O)c1`
ZINC168542421 ZINC	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@…`
ZINC168641115 ZINC	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@H…`
ZINC1673354 ZINC	0.727	238.3 Da LogP 3.82 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)CCc1ccccc1`
ZINC1693912 ZINC	0.727	266.3 Da LogP 3.39 TPSA 34.1	✓ Ro5	Alert	`O=C(CCc1ccccc1)C(=O)CCc1ccccc1`
ZINC57096 ZINC	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC57097 ZINC	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC1148154205 ZINC	0.705	443.5 Da LogP 1.23 TPSA 61.3	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4C…`
ZINC183782 ZINC	0.700	217.2 Da LogP 1.63 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c2ccccc2n1`
ZINC26666727 ZINC	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC69504953 ZINC	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC1656021 ZINC	0.692	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C)c1O`
ZINC247409588 ZINC	0.692	220.3 Da LogP 2.44 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCc1ccccc1`
ZINC40442517 ZINC	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC40442518 ZINC	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC1558609 ZINC	0.680	248.4 Da LogP 4.43 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCc1ccccc1`
ZINC2510086 ZINC	0.680	262.4 Da LogP 4.82 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCc1ccccc1`
ZINC2575483 ZINC	0.680	206.3 Da LogP 3.26 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1ccccc1`
ZINC2575484 ZINC	0.680	220.3 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCc1ccccc1`
ZINC2575485 ZINC	0.680	234.3 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCc1ccccc1`
ZINC39280943 ZINC	0.676	257.1 Da LogP 1.05 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@@H]1Cc2ccc(Br)cc2N(O)C1=O`
ZINC39280945 ZINC	0.676	257.1 Da LogP 1.05 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Br)cc2N(O)C1=O`
ZINC11962728 ZINC	0.667	242.3 Da LogP 3.50 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(Oc2ccccc2)cc1`
ZINC198892019 ZINC	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](N)CC(=O)c1ccccc1N`
ZINC199565442 ZINC	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](N)CC(=O)c1ccccc1N`
ZINC49820418 ZINC	0.667	226.3 Da LogP 3.37 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1cccc(-c2ccccc2)c1`
ZINC65739634 ZINC	0.667	441.5 Da LogP 1.16 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(N3CCN(C)CC3)cc3c(=O)…`
ZINC3869266 ZINC	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O`
ZINC901507 ZINC	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@@H](N)C(=O)O`
ZINC888103821 ZINC	0.657	437.5 Da LogP 1.91 TPSA 82.9	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N=c…`
ZINC888103965 ZINC	0.657	436.5 Da LogP 3.10 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4…`
ZINC14982315 ZINC	0.656	252.1 Da LogP 2.70 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)c2ccccc2n1`
ZINC1722733 ZINC	0.656	207.6 Da LogP 2.59 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c2ccccc2n1`
ZINC8738372 ZINC	0.656	205.2 Da LogP 1.34 TPSA 90.7	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c2cccc(O)c2n1`
ZINC4637511 ZINC	0.656	318.3 Da LogP 1.74 TPSA 94.6	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1…`

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.

Cross-references

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

Sequence

UniProt A0A0H3GL11

Chemistry

ChEMBL CHEMBL2047861 ChEMBL CHEMBL2049092 ChEMBL CHEMBL2049093 ChEMBL CHEMBL2047851 ChEMBL CHEMBL2047862 ChEMBL CHEMBL2049094 ChEMBL CHEMBL2049095 ChEMBL CHEMBL2047856 ChEMBL CHEMBL1215659