KpKP13 Protein target profile

Mandelate racemase/muconate lactonizing enzyme family protein

Accession: KP13_03161

Gene: AHE43623.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GVB7

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Length 384

Pocket druggability (P2Rank · AlphaFold DB model) 0.949

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 3 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

Moderate predicted binding pocket FPocket selected-pocket score 0.54. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 10 structural and 0 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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 (%): 25.362 Lower values reduce human off-target concern.
Human E-value: 1.75e-06
Gut microbiome similarity: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.98 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) 0.949

Structure A0A0H3GVB7

Pocket Pocket 1

Druggability (FPocket) 0.542

Structure A0A0H3GVB7

Pocket Pocket 11

ColabFold model

P2Rank 0.832 · Pocket 1

FPocket 0.531 · Pocket 6

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 32 / 4744 genomes with a hit

Prevalence 0.7%

Sequence

Primary amino-acid sequence viewer.

MKIESVNVTVFQYPTRRVSDSAGHSHPGVESMAKMAMLTITADDGAQGFSFAPPEVVRPFVVNTFFRKVLVGQDPFNRERIWQDLNHWQRGSAHQLTERALSFVEQALWDLIGRSLKMPVYKLLGGYRDTVPAYGSTMCGDDLPGGLSTPEEYAAFAEKLVARGYKAIKLHTWMPPISFAPNPKMDIKACAAVREAVGPDIDLMIDGYHWYSRAEALWIGKELEKLNFAWFEEPMEEDSMSSYAWLAENLSIPIVGPESFGGKHHMRAEWVKAGACDILRAGANGVGGITPTMKVAALAESFGMDCEVHGNGAASLAVVGAIRNCRWYERGLLHPFLDYDEPAAYLNSIVDPMDDQGFVHLSQRPGLGEDINFAYIEANTVSHD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
118	382	Gene3D	G3DSA:3.20.20.120	-
118	382	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
1	378	PANTHER	PTHR13794	ENOLASE SUPERFAMILY, MANDELATE RACEMASE
1	378	InterPro	IPR046945	L-rhamnonate dehydratase-like
150	253	SMART	SM00922	MR_MLE_2
150	253	InterPro	IPR013342	Mandelate racemase/muconate lactonizing enzyme, C-terminal
1	127	SUPERFAMILY	SSF54826	Enolase N-terminal domain-like
1	127	InterPro	IPR029017	Enolase-like, N-terminal
31	125	Pfam	PF02746	Mandelate racemase / muconate lactonizing enzyme, N-terminal domain
31	125	InterPro	IPR013341	Mandelate racemase/muconate lactonizing enzyme, N-terminal domain
2	379	CDD	cd03329	MR_like_4
1	116	Gene3D	G3DSA:3.30.390.10	-
1	116	InterPro	IPR029017	Enolase-like, N-terminal
113	381	SUPERFAMILY	SSF51604	Enolase C-terminal domain-like
113	381	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
153	372	Pfam	PF13378	Enolase C-terminal domain-like
153	372	InterPro	IPR029065	Enolase C-terminal domain-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

0.949

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Surrounding area

Pocket 2 P2Rank #2

0.064

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Surrounding area

Pocket 3 P2Rank #3

0.041

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Surrounding area

Pocket 4 P2Rank #4

0.002

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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 #11

0.542

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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

0.832

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Surrounding area

Pocket 2 P2Rank #2

0.83

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Surrounding area

Pocket 3 P2Rank #3

0.064

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Surrounding area

Pocket 4 P2Rank #4

0.058

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Surrounding area

Pocket 5 P2Rank #5

0.043

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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_A0A0H3GVB7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03161	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.

60 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AKG PDB via homolog 146.1 Da · LogP -0.50 · TPSA 91.7 Open detail RCSB PDB

CS2 PDB via homolog Detail RCSB PDB

DXL PDB via homolog Detail RCSB PDB

LGT PDB via homolog Detail RCSB PDB

LLH 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
AKG RCSB PDB	3OP2	A0A0H3LT39	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
CS2 RCSB PDB	4GME	Q9AAR4	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O`
DXL RCSB PDB	3OZM	A0A0H3LT39	180.1 Da LogP -2.76 TPSA 135.3	✓ Ro5	✓ Clean	`[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O`
LGT RCSB PDB	2PP3	Q8ZL58	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O`
LLH RCSB PDB	4HCL	Q7CSI0	195.1 Da LogP -3.34 TPSA 147.3	1 viol.	✓ Clean	`[C@H]([C@H](C(=O)NO)O)([C@H](C(=O)O)O)O`
LY9 RCSB PDB	3OZM	A0A0H3LT39	180.1 Da LogP -2.76 TPSA 135.3	✓ Ro5	✓ Clean	`[C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O`
NSK RCSB PDB	2P8B	Q81IL5	246.3 Da LogP -0.45 TPSA 129.7	✓ Ro5	✓ Clean	`C(CCN)C[C@@H](C(=O)O)NC(=O)CCC(=O)O`
SUG RCSB PDB	2P8C	Q81IL5	274.3 Da LogP -1.32 TPSA 165.6	1 viol.	✓ Clean	`C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N`
TLA RCSB PDB	4HCH	Q7CSI0	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
XYH RCSB PDB	4MMW	Q7CSI0	194.1 Da LogP -4.68 TPSA 150.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)NO)O)([C@H](C(=O)[O-])O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

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
ZINC12359024 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1529628 ZINC	1.000	274.3 Da LogP -1.32 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC1549593 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527 ZINC	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740 ZINC	0.846	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1866114950 ZINC	0.844	260.3 Da LogP -0.06 TPSA 129.7	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)CCCC(=O)O)C(=O)O`
ZINC2383349774 ZINC	0.838	330.4 Da LogP 0.24 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O`
ZINC1530138 ZINC	0.806	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)CCN)C(=O)O`
ZINC15261332 ZINC	0.744	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1576211 ZINC	0.730	231.3 Da LogP -2.22 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CN)C(=O)O`
ZINC100008960 ZINC	0.707	356.5 Da LogP 2.74 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O`
ZINC70669861 ZINC	0.707	356.5 Da LogP 2.74 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC85738396 ZINC	0.707	384.6 Da LogP 3.52 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC116981435 ZINC	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC116981437 ZINC	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC116981440 ZINC	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC40860752 ZINC	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1847640 ZINC	0.703	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC2169795 ZINC	0.703	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CCCNC(=N)N)C(=O)O`
ZINC13514809 ZINC	0.694	404.4 Da LogP -1.77 TPSA 222.1	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O…`
ZINC1722125 ZINC	0.694	217.2 Da LogP -1.63 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(N)=O)C(=O)O`
ZINC4537126 ZINC	0.694	217.2 Da LogP -1.63 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(N)=O)C(=O)O`
ZINC1529261 ZINC	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529262 ZINC	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529939 ZINC	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529940 ZINC	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1530510 ZINC	0.684	246.3 Da LogP -1.23 TPSA 148.5	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NCCC(=O)O)C(=O)O`
ZINC1530296 ZINC	0.677	247.2 Da LogP -0.71 TPSA 141.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC6783254 ZINC	0.676	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC6783285 ZINC	0.676	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC113625226 ZINC	0.676	272.4 Da LogP 2.05 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O`
ZINC28539131 ZINC	0.676	328.5 Da LogP 3.61 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O`
ZINC4403323 ZINC	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403326 ZINC	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403327 ZINC	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403330 ZINC	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O…`
ZINC1576188 ZINC	0.659	288.3 Da LogP -3.11 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CNC(=O)CN)C(=O)O`
ZINC5502067 ZINC	0.659	288.3 Da LogP -3.11 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)CNC(=O)CN)C(=O)O`
ZINC2516165 ZINC	0.649	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O`
ZINC58123315 ZINC	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC58123320 ZINC	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC58123326 ZINC	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=…`
ZINC39798595 ZINC	0.644	360.4 Da LogP -2.87 TPSA 220.7	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)…`
ZINC1731788 ZINC	0.643	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC1731789 ZINC	0.643	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=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 A0A0H3GVB7