KpATCC43816 Protein target profile

NADH dehydrogenase II

Accession: VK055_1359

Gene: AIK79982.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GMU6

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Length 434

Pocket druggability (P2Rank · AlphaFold DB model) 0.944

Direct ligand evidence 0 61 total records

Functional annotation 0 EC 3 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 31.183 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 87.21 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) 0.944

Structure A0A0H3GMU6

Pocket Pocket 1

Druggability (FPocket) 0.818

Structure A0A0H3GMU6

Pocket Pocket 26

ColabFold model

P2Rank 0.983 · Pocket 1

FPocket 0.861 · Pocket 28

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 155 / 4744 genomes with a hit

Prevalence 3.3%

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.

MTTPLKKIVIVGGGAGGLELATQLGRKLGRHKKAKITLVDRNHSHLWKPLLHEVATGSLDEGVDALSYLAHARNHGFQFQLGSVVDINREGKTITLGELRNEKGELLVAERKLPYDTLVMALGSTSNDFNIPGVKENCIFLDNPHQARRFHQEMLNLFLKYSANLGANGKVNIAIVGGGATGVELSAELHNAVKQLHSYGYKGLTNEALNVTLVEAGERILPALPPRISGAAHNELTKLGVRVLTQTMVTSADAGGLHTKDGEYIEADLMVWAAGIKAPDFMKEIGGLETNRINQLVVEPTLQTTRDADIFAIGDCASCARPEGGFVPPRAQAAHQMATCALNNILAQMKGKPLKAYTYKDHGSLVSLSNYSTVGSLMGNLMRGSMMVEGRIARFVYISLYRMHQIALHGYFKTGLMMLVGRINRIIRPRLKLH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0003955 Catalysis of the reaction: NAD(P)H + H+ + a quinone = NAD(P)+ + a quinol.
GO:0019646 A process in which a series of electron carriers operate together to transfer electrons from donors such as NADH and FADH2 to oxygen to generate a transmembrane electrochemical gradient.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
6	403	PANTHER	PTHR42913	APOPTOSIS-INDUCING FACTOR 1
6	338	Pfam	PF07992	Pyridine nucleotide-disulphide oxidoreductase
6	338	InterPro	IPR023753	FAD/NAD(P)-binding domain
5	413	FunFam	G3DSA:3.50.50.100:FF:000001	NADH dehydrogenase
172	197	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
310	317	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
7	29	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
115	133	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
8	27	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
172	190	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
295	317	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
5	413	Gene3D	G3DSA:3.50.50.100	-
6	342	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
6	342	InterPro	IPR036188	FAD/NAD(P)-binding 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

0.944

Likely same site as FPocket 26 6.4 Å 35 shared residues 74% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.882

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Surrounding area

Pocket 3 P2Rank #3

0.457

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Surrounding area

Pocket 4 P2Rank #4

0.332

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Surrounding area

Pocket 5 P2Rank #5

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 #26

0.818 Unusual size

Likely same site as P2Rank 1 6.4 Å 35 shared residues 74% 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

0.983

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Surrounding area

Pocket 2 P2Rank #2

0.637

Likely same site as FPocket 28 3.5 Å 19 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.564

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Surrounding area

Pocket 4 P2Rank #4

0.163

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Surrounding area

Pocket 5 P2Rank #5

0.072

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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 #28

0.861 Unusual size

Likely same site as P2Rank 2 3.5 Å 19 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #26

0.699

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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_A0A0H3GMU6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1359	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.

61 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 11 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 6 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4W0 PDB via homolog 427.4 Da · LogP 6.13 · TPSA 42.1 Open detail RCSB PDB

CXS PDB via homolog Detail RCSB PDB

HQO PDB via homolog Detail RCSB PDB

MLI PDB via homolog Detail RCSB PDB

TRT 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
4W0 RCSB PDB	5JWC	Q8I302	427.4 Da LogP 6.13 TPSA 42.1	1 viol.	✓ Clean	`CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(…`
CXS RCSB PDB	5JWB	Q8I302	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
HQO RCSB PDB	6BDO	F5L3B8	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(c2ccccc2[n+]1[O-])O`
MLI RCSB PDB	5NA1	Q2FZV7	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
TRT RCSB PDB	5JWA	Q8I302	352.5 Da LogP 4.46 TPSA 36.9	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC`

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
CHEMBL5186518 ChEMBL	P95160	7.92 ~12.0 nM	412.5 Da LogP 3.78 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C…`
CHEMBL5201484 ChEMBL	P95160	7.92 ~12.0 nM	396.5 Da LogP 3.90 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@…`
CHEMBL5171834 ChEMBL	P95160	7.55 ~28.2 nM	362.9 Da LogP 3.54 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(Cl)cc4)C[C@H]2CCC…`
CHEMBL5202255 ChEMBL	P95160	7.50 ~31.6 nM	397.4 Da LogP 3.30 TPSA 45.7	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)nc4)C[C@…`
CHEMBL5206556 ChEMBL	P95160	6.70 ~199.5 nM	358.5 Da LogP 2.89 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H…`
CHEMBL5182198 ChEMBL	P95160	6.47 ~338.8 nM	328.5 Da LogP 2.88 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccccc4)C[C@H]2CCC(=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
ZINC1529909 ZINC	1.000	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]`
ZINC2004372 ZINC	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153 ZINC	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC1710230 ZINC	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC2030966 ZINC	0.750	294.4 Da LogP 3.79 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1`
ZINC1592053 ZINC	0.711	321.5 Da LogP 4.36 TPSA 21.7	✓ Ro5	✓ Clean	`CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC167273021 ZINC	0.692	308.4 Da LogP 3.88 TPSA 55.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCC(=O)O)cc1`
ZINC25756964 ZINC	0.645	402.5 Da LogP 1.80 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(OCCOCCOCCOC)cc1`
ZINC1532311 ZINC	0.639	250.4 Da LogP 3.77 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1`
ZINC1857731210 ZINC	0.631	368.4 Da LogP 3.26 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(F)(F)F)cc4)[C…`
ZINC5188799 ZINC	0.630	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC4353076 ZINC	0.628	352.5 Da LogP 4.42 TPSA 68.3	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCSC(=N)N)cc1`
ZINC1688152 ZINC	0.622	380.5 Da LogP 3.96 TPSA 55.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)CC(=O)O)c…`
ZINC35650209 ZINC	0.605	278.4 Da LogP 4.55 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCCCO)cc1`
ZINC226069334 ZINC	0.605	366.6 Da LogP 3.86 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)…`
ZINC226069348 ZINC	0.605	366.6 Da LogP 3.86 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)C…`
ZINC32011214 ZINC	0.600	363.5 Da LogP 4.13 TPSA 30.9	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCN2CCOCC2)cc1`
ZINC685938638 ZINC	0.600	253.3 Da LogP 3.64 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1c(-c2ccccc2)[nH]c2cccc(F)c2c1=O`
ZINC1693494 ZINC	0.588	220.4 Da LogP 4.41 TPSA 9.2	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC220528199 ZINC	0.588	478.6 Da LogP 3.47 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(-c2ccc(OCCOCCOCCOC)cc2)cc1`
ZINC2984023 ZINC	0.583	344.5 Da LogP 4.47 TPSA 36.9	✓ Ro5	✓ Clean	`COc1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2)cc1`
ZINC34211424 ZINC	0.571	319.2 Da LogP 2.51 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(Br)cc1`
ZINC95982959 ZINC	0.571	240.3 Da LogP 2.13 TPSA 36.9	✓ Ro5	✓ Clean	`CCOc1ccc(OCCOCCOC)cc1`
ZINC64844 ZINC	0.564	264.4 Da LogP 3.86 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCC(=O)O)cc1`
ZINC126169091 ZINC	0.556	256.3 Da LogP 1.45 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(O)cc1`
ZINC14630111 ZINC	0.556	211.3 Da LogP 1.31 TPSA 53.7	✓ Ro5	Alert	`COCCOCCOc1ccc(N)cc1`
ZINC90556265 ZINC	0.556	255.3 Da LogP 1.33 TPSA 62.9	✓ Ro5	Alert	`COCCOCCOCCOc1ccc(N)cc1`
ZINC226069639 ZINC	0.553	365.6 Da LogP 4.15 TPSA 50.7	✓ Ro5	✓ Clean	`CC(C)NC[C@@H](O)COCCOc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC226069650 ZINC	0.553	365.6 Da LogP 4.15 TPSA 50.7	✓ Ro5	✓ Clean	`CC(C)NC[C@H](O)COCCOc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC142979416 ZINC	0.553	284.3 Da LogP 1.44 TPSA 74.2	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(C(=O)O)cc1`
ZINC4775495 ZINC	0.553	246.4 Da LogP 4.97 TPSA 9.2	✓ Ro5	✓ Clean	`C=CCOc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC1857713799 ZINC	0.549	396.4 Da LogP 2.83 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cc4ccc(C(F)(F)F)c…`
ZINC1698725 ZINC	0.541	314.4 Da LogP 4.46 TPSA 27.7	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(OCCOCCOc2ccccc2)cc1`
ZINC1857731857 ZINC	0.539	383.4 Da LogP 2.30 TPSA 62.7	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(C(F)(F)F)nc…`
ZINC1857722404 ZINC	0.537	362.9 Da LogP 2.47 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cc4ccc(Cl)cc4)[C@…`
ZINC4200484 ZINC	0.537	262.4 Da LogP 4.18 TPSA 21.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OC[C@@H]2CO2)cc1`
ZINC4200485 ZINC	0.537	262.4 Da LogP 4.18 TPSA 21.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OC[C@H]2CO2)cc1`
ZINC16889914 ZINC	0.535	308.5 Da LogP 4.41 TPSA 59.1	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCSC(=N)N)cc1`
ZINC2509149 ZINC	0.531	211.4 Da LogP 4.27 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNC1CCCCC1`
ZINC130127586 ZINC	0.529	260.4 Da LogP 1.38 TPSA 58.2	✓ Ro5	✓ Clean	`O=S(=O)(NCCNC1CCCCCC1)C1CC1`
ZINC1857724257 ZINC	0.529	356.5 Da LogP 3.54 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(C)(C)C)cc4)[C…`
ZINC1857717617 ZINC	0.526	384.4 Da LogP 3.14 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4cccc(OC(F)(F)F)c4)[…`
ZINC70027652 ZINC	0.526	226.3 Da LogP 1.22 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOc1ccc(CO)cc1`
ZINC126188107 ZINC	0.525	319.4 Da LogP 0.39 TPSA 97.1	✓ Ro5	✓ Clean	`COCCOCCOCCOc1ccc(S(N)(=O)=O)cc1`
ZINC1857726557 ZINC	0.522	376.9 Da LogP 2.86 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCc4ccc(Cl)cc4)[C…`
ZINC1857734870 ZINC	0.522	352.8 Da LogP 3.04 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(F)c(Cl)c4)[C@@H…`
ZINC19367005 ZINC	0.519	224.4 Da LogP 2.83 TPSA 24.1	✓ Ro5	✓ Clean	`C1CCC(NCCNC2CCCCC2)CC1`
ZINC19432075 ZINC	0.514	231.1 Da LogP 2.47 TPSA 18.5	✓ Ro5	✓ Clean	`COCCOc1ccc(Br)cc1`
ZINC42226887 ZINC	0.514	278.1 Da LogP 2.32 TPSA 18.5	✓ Ro5	✓ Clean	`COCCOc1ccc(I)cc1`
ZINC1600788 ZINC	0.514	234.4 Da LogP 4.55 TPSA 9.2	✓ Ro5	✓ Clean	`COCc1ccc(C(C)(C)CC(C)(C)C)cc1`

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 A0A0H3GMU6

Chemistry

ChEMBL CHEMBL5186518 ChEMBL CHEMBL5201484 ChEMBL CHEMBL5171834 ChEMBL CHEMBL5202255 ChEMBL CHEMBL5206556 ChEMBL CHEMBL5182198