KpATCC43816 Protein target profile

AMP-binding enzyme family protein

Accession: VK055_0786

Gene: AIK79409.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GND0

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Length 518

Pocket druggability (P2Rank · AlphaFold DB model) 0.917

Direct ligand evidence 0 62 total records

Functional annotation 0 EC 2 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.92. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 7 structural and 5 bioactivity records.

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 (%): 43.478 Lower values reduce human off-target concern.
Human E-value: 9.17e-06
Gut microbiome similarity: 0.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 32.129 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 90.68 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) 0.917

Structure A0A0H3GND0

Pocket Pocket 1

Druggability (FPocket) 0.595

Structure A0A0H3GND0

Pocket Pocket 29

ColabFold model

P2Rank 0.929 · Pocket 1

FPocket 0.793 · Pocket 21

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 8 / 4744 genomes with a hit

Prevalence 0.2%

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.

MNSTSADFQNLYQALSHSAARSPDALALAFEDRRYLYRDFHLRVQRAMAQLDRGWSLRKGDRILLAWGNHPAFCEVLFAALGLGIEVVPFSTKLKQAESEALVGHIAPQVVLFDATVQDWLKNTPDARAVSLSEWQALCLPEPLTRPPVPVNRDDTAVMMFTSGTTGEPKGAIITHNNLLCAIDAYTQKLNLTAADSTILAVPIYHITGLSALLALFISLGASIWLQHRFNAPQVITTLREQNITFLHGSPTIFILLCQAAREQSASHPGDFPALRTIACGAGHLSDGLIKELKTLFPHTAIQPIYGLTETTSPATIFPGDVWGSDKCGSSGQSIPGLAITIRNDRQQPLPAGQIGHIWLKGDVVIREYWQHSERRPSCDAQGWFCTGDLGYLDDEGWLYIKDRSKDMINRGGEKIYSLELENILSTYRGVREVAVIPTPSPVYGEEPVAFIVPDGQHHLTSEEILDWLKVKIARFKLPARIIFTRALPRTHNGKVSKQQLKTRLAESIITLSTEDKK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0031956 Catalysis of the reaction: a medium-chain fatty acid + ATP + CoA = a medium-chain fatty acyl-CoA + AMP + diphosphate. A medium-chain fatty acid has an aliphatic tail containing 6 to 12 carbons.
GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
159	170	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
159	170	InterPro	IPR020845	AMP-binding, conserved site
204	226	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
155	496	CDD	cd04433	AFD_class_I
2	407	Gene3D	G3DSA:3.40.50.12780	-
2	407	InterPro	IPR042099	ANL, N-terminal domain
408	510	Gene3D	G3DSA:3.30.300.30	-
408	510	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
13	504	PANTHER	PTHR43201	ACYL-COA SYNTHETASE
227	518	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
420	495	Pfam	PF13193	AMP-binding enzyme C-terminal domain
420	495	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
7	508	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
1	203	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	411	Pfam	PF00501	AMP-binding enzyme
17	411	InterPro	IPR000873	AMP-dependent synthetase/ligase 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 · P2Rank

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

Pocket 1 P2Rank #1

0.917

Likely same site as FPocket 29 6.9 Å 20 shared residues 69% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.729

Likely same site as FPocket 32 4.8 Å 32 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.107

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Surrounding area

Pocket 4 P2Rank #4

0.084

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Surrounding area

Pocket 5 P2Rank #5

0.082

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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 #29

0.595 Unusual size

Likely same site as P2Rank 1 6.9 Å 20 shared residues 69% of smaller site

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Surrounding area

Pocket 2 FPocket #32

0.331 Unusual size

Likely same site as P2Rank 2 4.8 Å 32 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #27

0.207

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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

0.929

Likely same site as FPocket 10 5.9 Å 23 shared residues 62% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.853

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Surrounding area

Pocket 3 P2Rank #3

0.259

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Surrounding area

Pocket 4 P2Rank #4

0.09

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Surrounding area

Pocket 5 P2Rank #5

0.063

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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 #21

0.793

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Surrounding area

Pocket 2 FPocket #10

0.608 Unusual size

Likely same site as P2Rank 1 5.9 Å 23 shared residues 62% 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_A0A0H3GND0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0786	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.

62 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 12 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ANP PDB via homolog 506.2 Da · LogP -2.06 · TPSA 281.9 Open detail RCSB PDB

JSA PDB via homolog Detail RCSB PDB

MLI PDB via homolog Detail RCSB PDB

OSB PDB via homolog Detail RCSB PDB

OXD 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
ANP RCSB PDB	1V25	Q5SKN9	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
JSA RCSB PDB	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI RCSB PDB	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
OSB RCSB PDB	5GTD	P23971	222.2 Da LogP 1.43 TPSA 91.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O`
OXD RCSB PDB	5IE3	Q9SMT7	90.0 Da LogP -0.84 TPSA 74.6	✓ Ro5	✓ Clean	`C(=O)(C(=O)O)O`
S0N RCSB PDB	5X8F	P23971	954.7 Da LogP -1.12 TPSA 430.0	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](…`
SRT RCSB PDB	5IE0	Q9SMT7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=O)O)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
CHEMBL472929 ChEMBL	Q27757	6.52 ~302.0 nM	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
CHEMBL460508 ChEMBL	Q27757	6.44 ~363.1 nM	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccccc3s2)cc1`
0NJ ChEMBL	Q27757	6.30 ~501.2 nM	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc(n2)c3ccccc3F`
CHEMBL460507 ChEMBL	Q27757	6.17 ~676.1 nM	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3cccc(C)c3)sc2c1`
CHEMBL490083 ChEMBL	Q27757	6.07 ~851.1 nM	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccc(F)cc3)sc2c1`

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
ZINC163299 ZINC	1.000	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccccc3s2)cc1`
ZINC515041 ZINC	1.000	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC1604722 ZINC	0.870	326.3 Da LogP 2.93 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(=O)O`
ZINC45920038 ZINC	0.861	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccc(F)cc3s2)cc1`
ZINC163332 ZINC	0.818	271.3 Da LogP 3.98 TPSA 31.4	✓ Ro5	✓ Clean	`COc1cc(OC)cc(-c2nc3ccccc3s2)c1`
ZINC12360002 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC45923532 ZINC	0.800	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1cccc(-c2nc3ccc(C)cc3s2)c1`
ZINC196139591 ZINC	0.784	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccc(C)cc3)sc2c1`
ZINC468122 ZINC	0.757	254.3 Da LogP 3.85 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC4867483 ZINC	0.756	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1cccc(-c2noc(-c3ccccc3F)n2)c1`
ZINC13518964 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC45923438 ZINC	0.737	239.3 Da LogP 4.58 TPSA 12.9	✓ Ro5	✓ Clean	`Cc1cccc(-c2nc3ccc(C)cc3s2)c1`
ZINC467717 ZINC	0.732	300.3 Da LogP 3.56 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1OC`
ZINC4786706 ZINC	0.730	258.2 Da LogP 3.68 TPSA 38.9	✓ Ro5	✓ Clean	`Fc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC4096224 ZINC	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC1508065 ZINC	0.722	255.3 Da LogP 4.36 TPSA 22.1	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc3ccccc3s2)cc1`
ZINC359224 ZINC	0.722	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1cccc(-c2nc3ccccc3s2)c1`
ZINC4008265 ZINC	0.722	240.2 Da LogP 3.54 TPSA 38.9	✓ Ro5	✓ Clean	`Fc1ccccc1-c1nc(-c2ccccc2)no1`
ZINC506835 ZINC	0.719	225.3 Da LogP 4.27 TPSA 12.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3ccccc3s2)cc1`
ZINC290268 ZINC	0.718	282.3 Da LogP 3.42 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3OC)n2)cc1`
ZINC455293 ZINC	0.718	266.3 Da LogP 3.72 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3C)n2)cc1`
ZINC105372833 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC204538551 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[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.

Cross-references

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

Sequence

UniProt A0A0H3GND0

Chemistry

ChEMBL CHEMBL472929 ChEMBL CHEMBL460508 ChEMBL 0NJ ChEMBL CHEMBL460507 ChEMBL CHEMBL490083