KpATCC43816 Protein target profile

relA/SpoT family protein

Accession: VK055_4388

Gene: AIK82931.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GXH6

Export view

Length 745

Pocket druggability (P2Rank · AlphaFold DB model) 0.753

Direct ligand evidence 0 60 total records

Functional annotation 1 EC 9 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: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.75, FPocket 0.91). 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 0.91. This is a computational pocket signal, not binding validation. 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: No hit
Gut microbiome similarity: 3.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 66.353 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 79.33 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) 0.753

Structure A0A0H3GXH6

Pocket Pocket 1

Druggability (FPocket) 0.911

Structure A0A0H3GXH6

Pocket Pocket 1

ColabFold model

P2Rank 0.819 · Pocket 1

FPocket 0.392 · Pocket 74

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 153 / 4744 genomes with a hit

Prevalence 3.2%

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.

MVAVRSAHLNKAGEFDPKKWIASLGISSQQSCERLAETWDYCREKTQGHPQADLLLWRGVEMVEILSTLSMDIDTLRAALLFPLADGEVVSEEVMQESVGKSVVTLIHGVRDMAAIRQLKATHTDSVSSEQVDNIRRMLLAMVDDFRCVVIKLAERIAHLREVKDAPEDERVLAAKECTNIYAPLANRLGIGQLKWELEDYCFRYLHPAEYKRIAKLLHERRIDREHYIEEFVGHLRSEMKAEGVKAEVYGRPKHIYSIWRKMQKKHLAFDELFDVRAVRIVAERLQDCYAALGIVHTHYRHLPDEFDDYVANPKPNGYQSIHTVVLGPSGKTVEIQIRTRQMHEDAELGVAAHWKYKEGAGAGTSGGRGYEDRIAWLRKLIAWQEEMADSGEMLDEVRSQVFDDRVYVFTPKGDVVDLPAGSTPLDFAYHIHSDVGHRCIGAKIGGRIVPFTYQLQMGDQIEIITQKQPNPSRDWLNPNLGYVTTSRGRSKIHAWFRKQDRDKNILAGRQILDDELEHLGISLKDAEKHLLPRYNFNELDELLAAIGGGDIRLNQMVNFLQAQFNKPSAAEQDAAALKQLQQKTYTPQNRTKDNGRVVVEGVGNLMHHIARCCQPIPGDEIVGFITQGRGISVHRADCDQLAELQSHAPERIVDAVWGESYSAGYSLVVRVEANDRSGLLRDITTILANEKVNVLGVASRSDTRQQLATIDMTIEIYNLQVLGRVLGKLNQVPDVIDARRLHGG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.6.5

Gene Ontology (GO)

GO:0015969 The chemical reactions and pathways involving guanine tetraphosphate (5'-ppGpp-3'), a derivative of guanine riboside with four phosphates.
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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005525 Binding to GTP, guanosine triphosphate.
GO:0008728 Catalysis of the reaction: ATP + GTP = AMP + guanosine 3'-diphosphate 5'-triphosphate.
GO:0008893 Catalysis of the reaction: guanosine 3',5'-bis(diphosphate) + H2O = diphosphate + GDP + H+.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0015949 The chemical reactions and pathways by which a nucleobase, nucleoside or nucleotide small molecule is synthesized from another nucleobase, nucleoside or nucleotide small molecule.
GO:0042594 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a starvation stimulus, deprivation of nourishment.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
48	191	Pfam	PF13328	HD domain
55	160	ProSiteProfiles	PS51831	HD domain profile.
55	160	InterPro	IPR006674	HD domain
36	207	FunFam	G3DSA:1.10.3210.10:FF:000007	GTP pyrophosphokinase
484	647	Pfam	PF19296	RelA/SpoT, AH and RIS domains
484	647	InterPro	IPR045600	RelA/SpoT, AH and RIS domains
24	207	SUPERFAMILY	SSF109604	HD-domain/PDEase-like
670	741	CDD	cd04876	ACT_RelA-SpoT
251	361	SMART	SM00954	RelA_SpoT_2
251	361	InterPro	IPR007685	RelA/SpoT
665	744	Gene3D	G3DSA:3.30.70.260	-
400	473	FunFam	G3DSA:3.10.20.30:FF:000002	GTP pyrophosphokinase (RelA/SpoT)
27	207	Gene3D	G3DSA:1.10.3210.10	Hypothetical protein af1432
669	744	ProSiteProfiles	PS51671	ACT domain profile.
669	744	InterPro	IPR002912	ACT domain
63	740	NCBIfam	TIGR00691	RelA/SpoT family protein
63	740	InterPro	IPR004811	RelA/SpoT family
208	341	FunFam	G3DSA:3.30.460.10:FF:000001	GTP pyrophosphokinase RelA
196	411	SUPERFAMILY	SSF81301	Nucleotidyltransferase
196	411	InterPro	IPR043519	Nucleotidyltransferase superfamily
666	742	SUPERFAMILY	SSF55021	ACT-like
666	742	InterPro	IPR045865	ACT-like domain
400	466	SUPERFAMILY	SSF81271	TGS-like
400	466	InterPro	IPR012676	TGS-like
665	741	Pfam	PF13291	ACT domain
665	741	InterPro	IPR002912	ACT domain
208	341	Gene3D	G3DSA:3.30.460.10	Beta Polymerase, domain 2
208	341	InterPro	IPR043519	Nucleotidyltransferase superfamily
665	744	FunFam	G3DSA:3.30.70.260:FF:000010	GTP pyrophosphokinase RelA
227	349	CDD	cd05399	NT_Rel-Spo_like
227	349	InterPro	IPR007685	RelA/SpoT
408	466	CDD	cd01668	TGS_RSH
408	466	InterPro	IPR033655	RelA/SpoT, TGS domain
401	474	Gene3D	G3DSA:3.10.20.30	-
401	474	InterPro	IPR012675	Beta-grasp domain superfamily
407	466	Pfam	PF02824	TGS domain
407	466	InterPro	IPR004095	TGS
251	360	Pfam	PF04607	Region found in RelA / SpoT proteins
251	360	InterPro	IPR007685	RelA/SpoT
405	466	ProSiteProfiles	PS51880	TGS domain profile.
405	466	InterPro	IPR004095	TGS
52	741	PANTHER	PTHR21262	GUANOSINE-3',5'-BIS DIPHOSPHATE 3'-PYROPHOSPHOHYDROLASE

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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

0.753

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.708

Likely same site as FPocket 59 7.8 Å 18 shared residues 69% of smaller site

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.259

Likely same site as FPocket 1 2.1 Å 13 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.21

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.049

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.911

Likely same site as P2Rank 3 2.1 Å 13 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #59

0.852 Unusual size

Likely same site as P2Rank 2 7.8 Å 18 shared residues 69% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.819

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.243

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.126

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.101

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.065

Show in viewer

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_A0A0H3GXH6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4388	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.

60 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 7 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

G4P PDB via homolog 603.2 Da · LogP -2.22 · TPSA 345.6 Open detail RCSB PDB

GN3 PDB via homolog Detail RCSB PDB

GPX PDB via homolog Detail RCSB PDB

CHEMBL1163519 ChEMBL via homolog Detail ChEMBL

CHEMBL1163520 ChEMBL via homolog Detail ChEMBL

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
G4P RCSB PDB	6S2T	Q5SHL3	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
GN3 RCSB PDB	6S2U	Q5SHL3	602.2 Da LogP -2.65 TPSA 348.4	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
GPX RCSB PDB	1VJ7	Q54089	505.2 Da LogP -1.29 TPSA 267.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=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
CHEMBL1163519 ChEMBL	P0AG20	—	425.2 Da LogP -1.31 TPSA 223.1	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)CP(=O)(O)O)[C…`
CHEMBL1163520 ChEMBL	P0AG20	—	669.3 Da LogP -0.98 TPSA 330.2	3 viol.	✓ Clean	`CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)C…`
CHEMBL1163568 ChEMBL	P0AG20	—	599.2 Da LogP -2.00 TPSA 327.2	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)…`
CHEMBL1163576 ChEMBL	P0AG20	—	583.2 Da LogP -0.97 TPSA 306.9	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)CP(=O)(O)O)[C…`
CHEMBL1163621 ChEMBL	P0AG20	—	481.3 Da LogP -0.54 TPSA 221.3	1 viol.	✓ Clean	`CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)CP(=O)(…`
CHEMBL1164398 ChEMBL	P0AG20	—	783.6 Da LogP 2.04 TPSA 319.2	3 viol.	✓ Clean	`CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)C…`
GP2 ChEMBL	P0AG20	—	441.2 Da LogP -2.34 TPSA 243.3	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`

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
ZINC14963236 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](OP(=O)(O)O)[C@@H](CO…`
ZINC14963244 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)…`
ZINC14963248 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O…`
ZINC2522482 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](OP(=O)(O)O)[C@H](CO)…`
ZINC4543679 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O)[C@H](CO)O…`
ZINC4543681 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@H](CO)O2…`
ZINC4543684 ZINC	0.862	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](OP(=O)(O)O)[C@H](CO)O…`
ZINC13783924 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c…`
ZINC13783925 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c…`
ZINC22061608 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(…`
ZINC22061611 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc3c(=O)[nH]c(N…`
ZINC402983 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]c(N…`
ZINC4556553 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]c(…`
ZINC5762619 ZINC	0.719	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]…`
ZINC12503440 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC1530370 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC28631009 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC3872740 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872741 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC3872742 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872743 ZINC	0.692	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC12501413 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1532555 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC2159505 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869963 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC9334496 ZINC	0.688	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC10512 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[…`
ZINC3869839 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n…`
ZINC3983944 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[…`
ZINC404254 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[…`
ZINC404255 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n…`
ZINC404256 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n…`
ZINC404257 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH…`
ZINC8613543 ZINC	0.683	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)…`
ZINC6585348 ZINC	0.672	266.3 Da LogP -1.69 TPSA 145.1	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[n…`
ZINC88466058 ZINC	0.667	401.4 Da LogP -0.03 TPSA 154.6	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)COc3ccccc3)[C@@H…`
ZINC3790336 ZINC	0.661	269.2 Da LogP -0.68 TPSA 119.0	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[n…`
ZINC104869865 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481 ZINC	0.647	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC12296728 ZINC	0.646	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC13527603 ZINC	0.646	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(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.

Cross-references

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

Sequence

UniProt A0A0H3GXH6

Chemistry

ChEMBL CHEMBL1163519 ChEMBL CHEMBL1163520 ChEMBL CHEMBL1163568 ChEMBL CHEMBL1163576 ChEMBL CHEMBL1163621 ChEMBL CHEMBL1164398 ChEMBL GP2