KpATCC43816 Protein target profile

ABC transporter family protein

Accession: VK055_0334

Gene: AIK78961.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GU33

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Length 249

Pocket druggability (P2Rank · AlphaFold DB model) 0.22

Direct ligand evidence 0 91 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. Moderate predicted binding pocket FPocket selected-pocket score 0.41. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 8 structural and 33 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 (%): 32.877 Lower values reduce human off-target concern.
Human E-value: 3.65e-09
Gut microbiome similarity: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 45.652 Higher values support similarity to known essential genes.
DEG E-value: 7.45e-63 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 93.3 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) 0.22

Structure A0A0H3GU33

Pocket Pocket 1

Druggability (FPocket) 0.407

Structure A0A0H3GU33

Pocket Pocket 7

ColabFold model

P2Rank 0.129 · Pocket 1

FPocket 0.305 · Pocket 8

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 23 / 4744 genomes with a hit

Prevalence 0.5%

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.

MNSSLSLQALRYGHRQPLFAPLTLACRPGEIWAVLGANGRGKSTLLDTLTGVLPPLGGEMQCEGGVALVPQSFRPAFRWRVSDVVLMGRARHVDLFAQPDEEDARRVEQALAQLGIAALAEDDFGALSGGQQQLVLIARALVSASQNILLDEPCSALDLGNQQVVLQLIGDLAHRQARTVLFTTHDPNHALQVASHTLLLLPEGRWLAGETADVLSETHLRQAYGLPVRLIRHAASAFPLLAPGFTLRR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
11	218	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
11	218	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
4	227	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
4	227	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
22	154	Pfam	PF00005	ABC transporter
22	154	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
10	233	PANTHER	PTHR42734	METAL TRANSPORT SYSTEM ATP-BINDING PROTEIN TM_0124-RELATED
28	203	SMART	SM00382	AAA_5
28	203	InterPro	IPR003593	AAA+ ATPase domain
5	234	Gene3D	G3DSA:3.40.50.300	-
5	234	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
127	141	ProSitePatterns	PS00211	ABC transporters family signature.
127	141	InterPro	IPR017871	ABC transporter-like, conserved site

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

0.22

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Surrounding area

Pocket 2 P2Rank #2

0.026

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Surrounding area

Pocket 3 P2Rank #3

0.017

Likely same site as FPocket 7 0.8 Å 7 shared residues 100% 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 #7

0.407

Likely same site as P2Rank 3 0.8 Å 7 shared residues 100% 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

0.129

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Surrounding area

Pocket 2 P2Rank #2

0.016

Likely same site as FPocket 8 1.2 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.006

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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

0.305

Likely same site as P2Rank 2 1.2 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #11

0.264

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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_A0A0H3GU33	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0334	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.

91 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 41 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 33 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ACP PDB via homolog 505.2 Da · LogP -1.52 · TPSA 269.9 Open detail RCSB PDB

AGS PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

BWQ PDB via homolog Detail RCSB PDB

CLR 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
ACP RCSB PDB	5X40	O68106	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGS RCSB PDB	6CVL	P30750	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	4FI3	P06611	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)…`
BWQ RCSB PDB	6FFC	Q9UNQ0	523.7 Da LogP 4.95 TPSA 100.7	1 viol.	Alert	`CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]…`
CLR RCSB PDB	6HIJ	Q9UNQ0	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…`
LDA RCSB PDB	4R9U	P06611	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
PEE RCSB PDB	6HIJ	Q9UNQ0	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
V4O RCSB PDB	1L7V	P06611	395.8 Da LogP -5.51 TPSA 197.4	1 viol.	✓ Clean	`[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[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
CHEMBL488910 ChEMBL	Q9UNQ0	8.40 ~4.0 nM	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL4633247 ChEMBL	Q9UNQ0	8.34 ~4.6 nM	469.6 Da LogP 3.49 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL4857228 ChEMBL	Q9UNQ0	8.30 ~5.0 nM	455.6 Da LogP 4.11 TPSA 83.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C[C@H](CCC(…`
0LI ChEMBL	Q9UNQ0	7.40 ~39.8 nM	532.6 Da LogP 4.46 TPSA 65.8	1 viol.	✓ Clean	`Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F…`
CHEMBL5631958 ChEMBL	Q9UNQ0	7.22 ~60.3 nM	508.7 Da LogP 4.09 TPSA 94.7	1 viol.	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL1434729 ChEMBL	Q9UNQ0	7.16 ~69.2 nM	510.3 Da LogP 0.41 TPSA 134.4	1 viol.	✓ Clean	`CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncn…`
CHEMBL5631255 ChEMBL	Q9UNQ0	7.10 ~79.4 nM	496.7 Da LogP 3.85 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5631496 ChEMBL	Q9UNQ0	6.92 ~120.2 nM	508.7 Da LogP 3.99 TPSA 103.5	1 viol.	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5631599 ChEMBL	Q9UNQ0	6.92 ~120.2 nM	482.6 Da LogP 3.46 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5631668 ChEMBL	Q9UNQ0	6.92 ~120.2 nM	494.6 Da LogP 3.74 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5633638 ChEMBL	Q9UNQ0	6.89 ~128.8 nM	468.6 Da LogP 3.21 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5633261 ChEMBL	Q9UNQ0	6.85 ~141.3 nM	522.7 Da LogP 4.38 TPSA 103.5	1 viol.	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
RS4 ChEMBL	Q9UNQ0	6.75 ~177.8 nM	392.4 Da LogP 2.35 TPSA 101.7	✓ Ro5	✓ Clean	`CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]…`
CHEMBL3746458 ChEMBL	Q9UNQ0	6.64 ~229.1 nM	439.6 Da LogP 3.63 TPSA 91.5	✓ Ro5	Alert	`CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H]…`
CHEMBL3747380 ChEMBL	Q9UNQ0	6.64 ~229.1 nM	438.6 Da LogP 3.20 TPSA 94.3	✓ Ro5	Alert	`CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H]…`
CHEMBL3747767 ChEMBL	Q9UNQ0	6.64 ~229.1 nM	383.4 Da LogP 2.37 TPSA 102.5	✓ Ro5	Alert	`CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H]…`
CHEMBL5632369 ChEMBL	Q9UNQ0	6.62 ~239.9 nM	488.6 Da LogP 3.93 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5634014 ChEMBL	Q9UNQ0	6.62 ~239.9 nM	468.6 Da LogP 3.16 TPSA 94.7	✓ Ro5	Alert	`CCN(CC)C(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4cc…`
CHEMBL5631686 ChEMBL	Q9UNQ0	6.51 ~309.0 nM	480.6 Da LogP 3.31 TPSA 94.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL410316 ChEMBL	Q9UNQ0	6.49 ~323.6 nM	379.5 Da LogP 2.94 TPSA 65.6	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H…`
CHEMBL5631805 ChEMBL	Q9UNQ0	6.43 ~371.5 nM	454.6 Da LogP 2.82 TPSA 103.5	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5422723 ChEMBL	Q9UNQ0	6.41 ~389.0 nM	427.5 Da LogP 3.33 TPSA 83.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5633935 ChEMBL	Q9UNQ0	6.31 ~489.8 nM	516.6 Da LogP 4.12 TPSA 103.5	1 viol.	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
STI ChEMBL	Q9UNQ0	6.30 ~501.2 nM	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
CHEMBL5633294 ChEMBL	Q9UNQ0	6.27 ~537.0 nM	440.5 Da LogP 2.38 TPSA 94.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL3746621 ChEMBL	Q9UNQ0	6.22 ~602.6 nM	355.4 Da LogP 2.54 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL3746992 ChEMBL	Q9UNQ0	6.21 ~616.6 nM	355.4 Da LogP 2.54 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5411709 ChEMBL	Q9UNQ0	6.21 ~616.6 nM	431.5 Da LogP 3.76 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5432977 ChEMBL	Q9UNQ0	6.14 ~724.4 nM	397.5 Da LogP 3.56 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5633701 ChEMBL	Q9UNQ0	6.13 ~741.3 nM	466.6 Da LogP 2.92 TPSA 94.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
MIX ChEMBL	Q9UNQ0	6.04 ~912.0 nM	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCN…`
CHEMBL5422475 ChEMBL	Q9UNQ0	6.02 ~955.0 nM	447.5 Da LogP 3.46 TPSA 94.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
CHEMBL5422438 ChEMBL	Q9UNQ0	6.01 ~977.2 nM	609.7 Da LogP 4.70 TPSA 134.9	1 viol.	Alert	`Cc1ccc(S(=O)(=O)Oc2ccc3c4c([nH]c3c2)[C@H](CC(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
ZINC15219779 ZINC	1.000	379.5 Da LogP 2.94 TPSA 65.6	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H…`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC19632618 ZINC	1.000	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(…`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC231390513 ZINC	1.000	355.4 Da LogP 2.54 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
ZINC2382436669 ZINC	1.000	355.4 Da LogP 2.54 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@@H](CC(C)C)N1C(=O)[C@H]…`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC35636075 ZINC	1.000	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
ZINC3794794 ZINC	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
ZINC40836071 ZINC	1.000	379.5 Da LogP 2.94 TPSA 65.6	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]…`
ZINC40836073 ZINC	1.000	379.5 Da LogP 2.94 TPSA 65.6	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]…`
ZINC40847426 ZINC	1.000	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
ZINC4099013 ZINC	1.000	392.4 Da LogP 2.35 TPSA 101.7	✓ Ro5	✓ Clean	`CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)…`
ZINC584566807 ZINC	1.000	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@@H]…`
ZINC5854773 ZINC	1.000	379.5 Da LogP 2.94 TPSA 65.6	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H…`
ZINC604941551 ZINC	1.000	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@@H]…`
ZINC653845354 ZINC	1.000	355.4 Da LogP 2.54 TPSA 74.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](…`
ZINC85475034 ZINC	1.000	469.6 Da LogP 3.64 TPSA 100.7	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)[C@@H](CC(C)C)N1C(=O)[C@H]…`
ZINC967733 ZINC	1.000	392.4 Da LogP 2.35 TPSA 101.7	✓ Ro5	✓ Clean	`CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)…`
ZINC219330894 ZINC	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC102190506 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC27416437 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC21981222 ZINC	0.845	479.6 Da LogP 4.25 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2…`
ZINC22058780 ZINC	0.833	376.4 Da LogP 2.64 TPSA 81.4	✓ Ro5	✓ Clean	`CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@…`
ZINC39471307 ZINC	0.833	357.4 Da LogP 0.45 TPSA 144.9	1 viol.	Alert	`Nc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O`
ZINC45322860 ZINC	0.833	360.3 Da LogP 1.01 TPSA 118.9	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(F)c21`
ZINC5140293 ZINC	0.833	376.4 Da LogP 2.64 TPSA 81.4	✓ Ro5	✓ Clean	`CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@…`
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(=…`
ZINC4771957 ZINC	0.806	358.4 Da LogP 0.68 TPSA 139.1	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21`
ZINC5390024 ZINC	0.806	326.4 Da LogP 1.16 TPSA 98.7	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21`
ZINC38289651 ZINC	0.797	406.4 Da LogP 2.65 TPSA 90.6	✓ Ro5	✓ Clean	`CCc1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O…`
ZINC170020689 ZINC	0.785	478.6 Da LogP 3.50 TPSA 101.7	✓ Ro5	✓ Clean	`CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)…`
ZINC148394502 ZINC	0.778	420.5 Da LogP 2.91 TPSA 101.7	✓ Ro5	✓ Clean	`CCc1cc2nc3c(c(CC)c2cc1O)Cn1c-3cc2c(c1=O)COC(=O)…`
ZINC209231002 ZINC	0.778	420.5 Da LogP 2.91 TPSA 101.7	✓ Ro5	✓ Clean	`CCc1cc2nc3c(c(CC)c2cc1O)Cn1c-3cc2c(c1=O)COC(=O)…`
ZINC22925885 ZINC	0.778	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(…`
ZINC22863115 ZINC	0.771	442.5 Da LogP -0.21 TPSA 174.8	1 viol.	Alert	`NCCNCCNc1ccc(NCCNCCN)c2c1C(=O)c1c(O)ccc(O)c1C2=O`
ZINC1501016364 ZINC	0.769	465.6 Da LogP 4.63 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=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 A0A0H3GU33

Chemistry

ChEMBL CHEMBL488910 ChEMBL CHEMBL4633247 ChEMBL CHEMBL4857228 ChEMBL 0LI ChEMBL CHEMBL5631958 ChEMBL CHEMBL1434729 ChEMBL CHEMBL5631255 ChEMBL CHEMBL5631496 ChEMBL CHEMBL5631599 ChEMBL CHEMBL5631668 ChEMBL CHEMBL5633638 ChEMBL CHEMBL5633261 ChEMBL RS4 ChEMBL CHEMBL3746458 ChEMBL CHEMBL3747380 ChEMBL CHEMBL3747767 ChEMBL CHEMBL5632369 ChEMBL CHEMBL5634014 ChEMBL CHEMBL5631686 ChEMBL CHEMBL410316 ChEMBL CHEMBL5631805 ChEMBL CHEMBL5422723 ChEMBL CHEMBL5633935 ChEMBL STI ChEMBL CHEMBL5633294 ChEMBL CHEMBL3746621 ChEMBL CHEMBL3746992 ChEMBL CHEMBL5411709 ChEMBL CHEMBL5432977 ChEMBL CHEMBL5633701 ChEMBL MIX ChEMBL CHEMBL5422475 ChEMBL CHEMBL5422438