KpATCC43816 Protein target profile

lipid A export permease/ATP-binding protein MsbA

Accession: VK055_5102

Gene: iroC AIK83628.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A4GZE9

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Length 1195

Pocket druggability (P2Rank · AlphaFold DB model) 0.888

Direct ligand evidence 0 59 total records

Functional annotation 0 EC 8 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

Second pocket predictor agrees P2Rank predicted binding-site probability 0.89. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 6 structural and 3 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 (%): 46.667 Lower values reduce human off-target concern.
Human E-value: 1.44e-13
Gut microbiome similarity: 0.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 45.238 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 87.99 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) 0.888

Structure A4GZE9

Pocket Pocket 1

Druggability (FPocket) 0.934

Structure A4GZE9

Pocket Pocket 83

ColabFold model

P2Rank 0.889 · Pocket 1

FPocket 0.689 · Pocket 82

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 7 / 4744 genomes with a hit

Prevalence 0.1%

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.

MCWERKKLSIIVVVASVSTILLAALTPLLTRQAVNDALAGNPARLPWLACGLLLIAFFDFIGNYVRRGYAGELSLWVQHTLRGRAFDSIQKLDGAGQDALRTGQVISRTNSDLQQVHTLLQMCPVPLAVFTYYIAGIAVMLWMSPDMTLIVVCVLACLAITALRARRRVFAQTGLASDRLANLTEHMREVLAQISVVKSCVAELRETRWLDRQSRQIVRVRIGAAISQAIPGATMLALPVLGQIVLLCYGGWSIMHGRINLGTFVAFASFLAMLTGPTRVLASFLVIAQRTQASVERVFALIDTRSQMEDGTEVVNGQVVGLELENMSFDYRGGRRILSDVSFSLHAGETVAVVGASGSGKSTLLMLLARFYDPSAGDIWLNTSAGRQNLRALRLEALRRRIGVVFEDAFLFAGTVAENIAYGHPQATADDIHRAATAAGASDFINALPKGFDTWLTERGTNLSGGQRQRIALARALITAPEVLILDDTTSAVDAGTEAEINTALSRYADEEHMLLVIARRRSTLQLASRIVVLDKGRVVDTGTQAELEARCPAFRALMTGDGDFLAPSHSEYNELWPTGPATQDYAPETGDKGFVARMTRVPENAVRQALAGKGRKVTSLLKPVAWMFVIAALLIALDSAAGVGVLILLQRGIDSGVAAGDMSTIGLCVLLALCLVAVSWCCYSLQTVFAARAAESVQHTVRVRTFGHMLRLGLPWHEKHVDSRLTRMTVDVDSLARFLQNGLAGAATSLVTMFAIAATMFWLDPLLALTALSAVPLVALATWIYRRLSSPAYAQARLEIGKVNSTLQEKVSGLRVVQSHGQQEQEAARLRALSDRFRATRVRAQKYLAVYFPFLTFCTEASYAAVLLVGASRVAEGEMTAGVMAAFYLLLGQFYGPVQQLSGIVDAWQQATASGKHIDELLATEGTENVTPSSAPPATGALHLDDVTFSYPDSSEPALNKLTLTIPEGTVVAVVGRSGAGKSTLIKLIAGLYSPTYGSISIGDLTIDDASLADYRLQIGMVDQDVALFSSDIAENIRYSRPSSTNDDVEIASLRAGLYETVRNLPQGFRTPVNNGGADLPAGQRQLIALARAQLANAHILLLDEATSRLDRASEERLMSSLIDVAHARKHSALIVAHRLTTAQRCELIAVLDKGQLTEYGTHEQLLAAGGLYNQLWHDSVGSTVLHRQHDIAG

MCWERKKLSIIVVVASVSTILLAALTPLLTRQAVNDALAGNPARLPWLACGLLLIAFFDFIGNYVRRGYAGELSLWVQHTLRGRAFDSIQKLDGAGQDALRTGQVISRTNSDLQQVHTLLQMCPVPLAVFTYYIAGIAVMLWMSPDMTLIVVCVLACLAITALRARRRVFAQTGLASDRLANLTEHMREVLAQISVVKSCVAELRETRWLDRQSRQIVRVRIGAAISQAIPGATMLALPVLGQIVLLCYGGWSIMHGRINLGTFVAFASFLAMLTGPTRVLASFLVIAQRTQASVERVFALIDTRSQMEDGTEVVNGQVVGLELENMSFDYRGGRRILSDVSFSLHAGETVAVVGASGSGKSTLLMLLARFYDPSAGDIWLNTSAGRQNLRALRLEALRRRIGVVFEDAFLFAGTVAENIAYGHPQATADDIHRAATAAGASDFINALPKGFDTWLTERGTNLSGGQRQRIALARALITAPEVLILDDTTSAVDAGTEAEINTALSRYADEEHMLLVIARRRSTLQLASRIVVLDKGRVVDTGTQAELEARCPAFRALMTGDGDFLAPSHSEYNELWPTGPATQDYAPETGDKGFVARMTRVPENAVRQALAGKGRKVTSLLKPVAWMFVIAALLIALDSAAGVGVLILLQRGIDSGVAAGDMSTIGLCVLLALCLVAVSWCCYSLQTVFAARAAESVQHTVRVRTFGHMLRLGLPWHEKHVDSRLTRMTVDVDSLARFLQNGLAGAATSLVTMFAIAATMFWLDPLLALTALSAVPLVALATWIYRRLSSPAYAQARLEIGKVNSTLQEKVSGLRVVQSHGQQEQEAARLRALSDRFRATRVRAQKYLAVYFPFLTFCTEASYAAVLLVGASRVAEGEMTAGVMAAFYLLLGQFYGPVQQLSGIVDAWQQATASGKHIDELLATEGTENVTPSSAPPATGALHLDDVTFSYPDSSEPALNKLTLTIPEGTVVAVVGRSGAGKSTLIKLIAGLYSPTYGSISIGDLTIDDASLADYRLQIGMVDQDVALFSSDIAENIRYSRPSSTNDDVEIASLRAGLYETVRNLPQGFRTPVNNGGADLPAGQRQLIALARAQLANAHILLLDEATSRLDRASEERLMSSLIDVAHARKHSALIVAHRLTTAQRCELIAVLDKGQLTEYGTHEQLLAAGGLYNQLWHDSVGSTVLHRQHDIAG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0015421 Catalysis of the reaction: ATP + H2O + oligopeptide(out) = ADP + phosphate + oligopeptide(in).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

78 records

Show feature table

Start	End	DB	Term	Name
625	651	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
663	685	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
49	551	PANTHER	PTHR24221	ATP-BINDING CASSETTE SUB-FAMILY B
49	551	InterPro	IPR039421	Type 1 protein exporter
630	899	Pfam	PF00664	ABC transporter transmembrane region
630	899	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
10	277	Pfam	PF00664	ABC transporter transmembrane region
10	277	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
26	44	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	25	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
224	246	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
630	911	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
630	911	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
943	1180	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
943	1180	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
316	564	FunFam	G3DSA:3.40.50.300:FF:000299	ABC transporter ATP-binding protein/permease
264	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
663	684	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	33	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
119	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
652	662	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
848	870	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
849	872	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	263	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
229	252	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	228	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
629	919	CDD	cd18546	ABC_6TM_Rv0194_D2_like
66	117	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
969	1151	SMART	SM00382	AAA_5
969	1151	InterPro	IPR003593	AAA+ ATPase domain
347	564	SMART	SM00382	AAA_5
347	564	InterPro	IPR003593	AAA+ ATPase domain
935	1189	Gene3D	G3DSA:3.40.50.300	-
935	1189	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
463	477	ProSitePatterns	PS00211	ABC transporters family signature.
463	477	InterPro	IPR017871	ABC transporter-like, conserved site
960	1109	Pfam	PF00005	ABC transporter
960	1109	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
142	146	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
45	65	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
612	926	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
612	926	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
937	1179	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
937	1179	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
322	561	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
322	561	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
43	65	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
338	491	Pfam	PF00005	ABC transporter
338	491	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
318	559	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
318	559	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
261	283	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	624	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
118	141	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
626	648	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
769	786	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
744	763	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	28	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
146	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
616	933	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
616	933	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
941	1183	FunFam	G3DSA:3.40.50.300:FF:000836	ABC transporter B family member 25
787	848	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
767	786	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
685	743	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	314	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
1	314	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
764	768	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
317	564	Gene3D	G3DSA:3.40.50.300	-
317	564	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
10	290	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
10	290	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
873	1195	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
735	757	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	303	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
3	303	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily

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

0.888

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Surrounding area

Pocket 2 P2Rank #2

0.711

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Surrounding area

Pocket 3 P2Rank #3

0.665

Likely same site as FPocket 83 0.7 Å 18 shared residues 95% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.272

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Surrounding area

Pocket 5 P2Rank #5

0.218

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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 #83

0.934 Unusual size

Likely same site as P2Rank 3 0.7 Å 18 shared residues 95% of smaller site

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Surrounding area

Pocket 2 FPocket #54

0.631

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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

0.889

Likely same site as FPocket 93 6.9 Å 14 shared residues 93% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.63

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Surrounding area

Pocket 3 P2Rank #3

0.325

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Surrounding area

Pocket 4 P2Rank #4

0.272

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Surrounding area

Pocket 5 P2Rank #5

0.233

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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 #82

0.689

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Surrounding area

Pocket 2 FPocket #90

0.67 Unusual size

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Surrounding area

Pocket 3 FPocket #93

0.29

Likely same site as P2Rank 1 6.9 Å 14 shared residues 93% of smaller site

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Surrounding area

Pocket 4 FPocket #83

0.262

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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_A4GZE9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_5102	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.

59 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 9 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 3 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0JZ PDB via homolog 687.4 Da · LogP 1.74 · TPSA 126.0 Open detail RCSB PDB

2J8 PDB via homolog Detail RCSB PDB

4C8 PDB via homolog Detail RCSB PDB

AGS PDB via homolog Detail RCSB PDB

ANP 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
0JZ RCSB PDB	3G60	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C@@H](c3nc(c[se]…`
2J8 RCSB PDB	3G61	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)…`
4C8 RCSB PDB	4XWK	P21447	564.7 Da LogP 7.29 TPSA 9.2	2 viol.	✓ Clean	`c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br`
AGS RCSB PDB	6QUZ	Q9WYC4	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	2ONJ	Q99T13	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)…`
CLR RCSB PDB	6S7P	P21439-2	386.7 Da LogP 7.39 TPSA 20.2	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`

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
CHEMBL490985 ChEMBL	P08183	6.77 ~169.8 nM	453.4 Da LogP -0.46 TPSA 179.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(…`
A ChEMBL	P08183	—	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL1551724 ChEMBL	P08183	—	258.2 Da LogP -2.82 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)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
ZINC3860156 ZINC	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
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(=…`
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](…`
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…`
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…`
ZINC248380422 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C…`
ZINC253611286 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)…`
ZINC253611289 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C…`
ZINC2563573 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C…`
ZINC2564677 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)…`
ZINC36323242 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)…`
ZINC6030248 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC…`
ZINC6037028 ZINC	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C…`
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…`
ZINC17107643 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](…`
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](…`
ZINC31475423 ZINC	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC105469665 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC253595414 ZINC	0.679	334.5 Da LogP 3.28 TPSA 60.7	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[…`

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 A4GZE9

Chemistry

ChEMBL CHEMBL490985 ChEMBL A ChEMBL CHEMBL1551724