KpATCC43816 Protein target profile

dppA

Accession: VK055_3568

Gene: AIK82123.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3GZX5

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Length 526

Pocket druggability (P2Rank · AlphaFold DB model) 0.8

Metabolic reactions 1

Chokepoint No

Direct ligand evidence 0 68 total records

Functional annotation 0 EC 5 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

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: 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 39.567 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 95.78 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) 0.8

Structure A0A0H3GZX5

Pocket Pocket 1

Druggability (FPocket) 0.687

Structure A0A0H3GZX5

Pocket Pocket 3

ColabFold model

P2Rank 0.798 · Pocket 1

FPocket 0.584 · Pocket 4

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 148 / 4744 genomes with a hit

Prevalence 3.1%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Metabolic context: no human homolog detected.

Relative network centrality 0.0% more central than 0.0% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MLKLGLSLVAMTVAASVQAKTLVYCSEGSPEGFNPQLFTSGTTYDASSVPIYNRLVEFKTGTTEVIPGLAEKWEVSADGKTYTFHLRQGVKWQDNKDFKPTRDLNADDVVFSFDRQKNTNNPYHKVSGGSYEYFEGMGLPDLISEVKKVDDNTVQFVLTRPEAPFLADLAMDFASILSKEYADNMLKAGTPEKVDLNPIGTGPFQLLQYQKDSRILYKAFPGYWGTKPKIDRLVFSITPDASVRYAKLQKNECQVMPYPNPADIARMKEDKNITLLEQPGLNVGYLSFNTEKKPLDDVKVRQALTYAVNKEAIIKAVYQGAGQAAKNLIPPTMWGYNDDVKDYTYDPEKAKQLLKEAGLEKGFTIDLWAMPVQRPYNPNARRMAEMIQADWAKIGVQAKIVTYEWGEYLKRAKAGEHQSVMMGWTGDNGDPDNFFATLFSCAAAKDGSNYSRWCYKPFEDLIQPARATDDHNKRIELYKQAQVVMHDQAPALIIAHSTVYEPVRKEVKGYVVDPLGKHHFDNVSVE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: Periplasmic

Gene Ontology (GO)

GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0071916 Enables the transfer of a dipeptide from one side of a membrane to the other. A dipeptide is a combination of two amino acids linked together by a peptide (-CO-NH-) bond.
GO:1904680 Enables the transfer of a peptide from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
1	19	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
202	287	FunFam	G3DSA:3.40.190.10:FF:000036	Dipeptide ABC transporter, substrate-binding protein
41	201	Gene3D	G3DSA:3.90.76.10	-
1	19	SignalP_EUK	SignalP-noTM	SignalP-noTM
12	526	PIRSF	PIRSF002741	MppA
12	526	InterPro	IPR030678	Peptide/nickel binding protein, MppA-type
41	201	FunFam	G3DSA:3.90.76.10:FF:000002	Dipeptide ABC transporter, substrate-binding protein
283	501	FunFam	G3DSA:3.10.105.10:FF:000002	Dipeptide ABC transporter, substrate-binding protein
15	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
283	501	Gene3D	G3DSA:3.10.105.10	-
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
20	526	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
202	514	Gene3D	G3DSA:3.40.190.10	-
13	522	PANTHER	PTHR30290	PERIPLASMIC BINDING COMPONENT OF ABC TRANSPORTER
13	522	InterPro	IPR039424	Solute-binding protein family 5
64	444	Pfam	PF00496	Bacterial extracellular solute-binding proteins, family 5 Middle
64	444	InterPro	IPR000914	Solute-binding protein family 5 domain
20	525	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
21	510	CDD	cd08493	PBP2_DppA_like

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

0.8

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Surrounding area

Pocket 2 P2Rank #2

0.782

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Surrounding area

Pocket 3 P2Rank #3

0.061

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Surrounding area

Pocket 4 P2Rank #4

0.018

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Surrounding area

Pocket 5 P2Rank #5

0.012

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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 #3

0.687

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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

0.798

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Surrounding area

Pocket 2 P2Rank #2

0.767

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Surrounding area

Pocket 3 P2Rank #3

0.04

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Surrounding area

Pocket 4 P2Rank #4

0.024

Likely same site as FPocket 15 5.5 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.005

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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 #4

0.584

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Surrounding area

Pocket 2 FPocket #15

0.263 Unusual size

Likely same site as P2Rank 4 5.5 Å 9 shared residues 100% 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_A0A0H3GZX5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3568	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.

68 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 18 records from similar proteins

Structural ligands 18 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

6RP PDB via homolog 192.2 Da · LogP 0.21 · TPSA 72.9 Open detail RCSB PDB

9YH PDB via homolog Detail RCSB PDB

9YK PDB via homolog Detail RCSB PDB

BHN PDB via homolog Detail RCSB PDB

BHR 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
6RP RCSB PDB	5L8D	P33590	192.2 Da LogP 0.21 TPSA 72.9	✓ Ro5	✓ Clean	`c1cnn(c1)C(C(=O)O)n2cccn2`
9YH RCSB PDB	5ON0	P33590	448.5 Da LogP 2.60 TPSA 110.5	✓ Ro5	Alert	`COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O`
9YK RCSB PDB	5ON1	P33590	434.5 Da LogP 2.29 TPSA 121.5	✓ Ro5	Alert	`CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O`
BHN RCSB PDB	3MVZ	P33590	388.4 Da LogP 1.57 TPSA 121.5	✓ Ro5	Alert	`c1ccc(c(c1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(…`
BHR RCSB PDB	3MW0	P33590	404.4 Da LogP 1.28 TPSA 141.8	✓ Ro5	Alert	`c1ccc(c(c1)C[N@@](CC[N@](Cc2cccc(c2O)O)CC(=O)O)…`
BHZ RCSB PDB	3MVW	P33590	372.4 Da LogP 1.87 TPSA 101.3	✓ Ro5	Alert	`c1ccc(cc1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=…`
CMO RCSB PDB	5L8D	P33590	28.0 Da LogP -0.04 TPSA 19.9	✓ Ro5	✓ Clean	`[C-]#[O+]`
DTD RCSB PDB	3MW0	P33590	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](CSS1)O)O`
DTT RCSB PDB	1ZLQ	P33590	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DTU RCSB PDB	3MVX	P33590	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@H](CS)O)O)S`
DTV RCSB PDB	3MVX	P33590	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
EDT RCSB PDB	1ZLQ	P33590	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O`
G9Z RCSB PDB	6HLX	O50260	291.3 Da LogP -3.73 TPSA 158.8	1 viol.	✓ Clean	`C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C…`
GDS RCSB PDB	3M8U	B8F653	612.6 Da LogP -3.88 TPSA 317.6	3 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…`
HCT RCSB PDB	3DP8	P33590	190.2 Da LogP 0.03 TPSA 111.9	✓ Ro5	✓ Clean	`C(CC(=O)O)[C@H](CC(=O)O)C(=O)O`
MLI RCSB PDB	3M8U	B8F653	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
OXL RCSB PDB	4OEV	Q0P844	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PER RCSB PDB	3MVZ	P33590	32.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[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).

No ChEMBL hits found through similar proteins.

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
ZINC19364242 ZINC	1.000	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC19368612 ZINC	1.000	388.4 Da LogP 1.57 TPSA 121.5	✓ Ro5	Alert	`O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O`
ZINC19419017 ZINC	0.933	393.3 Da LogP -2.68 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC22593216 ZINC	0.933	494.5 Da LogP -3.30 TPSA 236.8	1 viol.	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC…`
ZINC1769289 ZINC	0.765	306.3 Da LogP -1.68 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC4683946 ZINC	0.765	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC1690029 ZINC	0.750	204.2 Da LogP 0.42 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC(CCC(=O)O)C(=O)O`
ZINC22451417 ZINC	0.750	416.5 Da LogP 2.05 TPSA 110.5	✓ Ro5	Alert	`CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O`
ZINC19364891 ZINC	0.737	204.2 Da LogP -0.98 TPSA 81.1	✓ Ro5	✓ Clean	`CN(C)CCN(CC(=O)O)CC(=O)O`
ZINC19364892 ZINC	0.737	232.3 Da LogP -0.20 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CC)CCN(CC(=O)O)CC(=O)O`
ZINC19366122 ZINC	0.737	278.3 Da LogP -2.16 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O`
ZINC33806192 ZINC	0.737	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC5908834 ZINC	0.737	379.3 Da LogP -2.09 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O`
ZINC2527900 ZINC	0.722	205.2 Da LogP -1.07 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CC(=O)O)CC(=O)O`
ZINC4261886 ZINC	0.722	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC149813449 ZINC	0.700	278.2 Da LogP -1.48 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O`
ZINC22576460 ZINC	0.684	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O`
ZINC90669676 ZINC	0.667	377.4 Da LogP -2.57 TPSA 176.0	✓ Ro5	✓ Clean	`O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC22052182 ZINC	0.650	336.3 Da LogP -2.05 TPSA 164.9	✓ Ro5	✓ Clean	`O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC15261604 ZINC	0.647	413.5 Da LogP -0.50 TPSA 179.0	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(…`
ZINC4962379 ZINC	0.647	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962381 ZINC	0.647	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccccc1)C(=O)NCC…`
ZINC4962382 ZINC	0.647	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NCC…`
ZINC4962383 ZINC	0.647	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccccc1)C(=O)NCC(…`
ZINC4962412 ZINC	0.647	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)N…`
ZINC4962414 ZINC	0.647	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962415 ZINC	0.647	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962416 ZINC	0.647	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NCC…`
ZINC217755395 ZINC	0.636	263.2 Da LogP -1.47 TPSA 147.8	✓ Ro5	✓ Clean	`O=NN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC4962336 ZINC	0.635	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(…`
ZINC4962338 ZINC	0.635	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962340 ZINC	0.635	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962342 ZINC	0.635	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O…`
ZINC16887664 ZINC	0.625	218.2 Da LogP 0.81 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC[C@@H](CCC(=O)O)C(=O)O`
ZINC16887665 ZINC	0.625	218.2 Da LogP 0.81 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC[C@H](CCC(=O)O)C(=O)O`
ZINC4962384 ZINC	0.623	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…`
ZINC4962385 ZINC	0.623	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(…`
ZINC4962387 ZINC	0.623	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(…`
ZINC4962388 ZINC	0.623	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C…`
ZINC4962389 ZINC	0.623	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(O)cc1)C(=O…`
ZINC4962390 ZINC	0.623	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)…`
ZINC4962391 ZINC	0.623	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(O)cc1)C(=O)…`
ZINC4962393 ZINC	0.623	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)N…`
ZINC504287349 ZINC	0.623	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccc(O)cc1)C…`
ZINC504287350 ZINC	0.623	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSC[C@H](O)c1ccc(O)cc1)C(=…`
ZINC504287351 ZINC	0.623	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSC[C@@H](O)c1ccc(O)cc1)C(…`
ZINC504287352 ZINC	0.623	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)c1ccc(O)cc1)C(…`
ZINC3861663 ZINC	0.619	380.4 Da LogP -2.04 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC5759247 ZINC	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@H](N)C(…`
ZINC5759249 ZINC	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@H](N)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 A0A0H3GZX5

Pathways

KEGG R03372 BioCyc RXN-7241