KpATCC43816 Protein target profile

dipeptidase AC. Metallo peptidase

Accession: VK055_0680

Gene: AIK79303.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GTU1

Export view

Length 339

Pocket druggability (P2Rank · AlphaFold DB model) 0.797

Direct ligand evidence 0 157 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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.80. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 7 structural and 100 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 (%): 28.261 Lower values reduce human off-target concern.
Human E-value: 9.92e-08
Gut microbiome similarity: 0.5% 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: 96.52 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) 0.797

Structure A0A0H3GTU1

Pocket Pocket 1

Druggability (FPocket) 0.315

Structure A0A0H3GTU1

Pocket Pocket 14

ColabFold model

P2Rank 0.798 · Pocket 1

FPocket 0.292 · Pocket 8

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 25 / 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.

MAIFDGHNDLLLNLWLHHREDPVSAFFAGIENGHLDYPRMLQGGFAGGLFALFVPPQEYIARMTPQYASQRWDPIDILWQQLAILKQLIAHSAGRLRLCLSAADIERCREDKVLAMVAHIEGAGGFDGEGRDLHAFYAAGVRSIGPFWNIANRFGSGVNGSFPGSPDTGPGLTAAGIDLIKQVNALKMQMDVSHMNEKAFWDTAHHSTSPLVATHSNAHALCPQPRNLTDQQLRAIRDSGGVVGVNFGNAFLRADGRRDSDTPLTTIVRHIDYLINIMGEDHVALGSDFDGITLPDELGDVAGLPRLINTLRASGYDQLVLDKLLWRNWLRVLKNFWQQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0070573 Catalysis of the hydrolysis of a dipeptide by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
2	334	Pfam	PF01244	Membrane dipeptidase (Peptidase family M19)
2	334	InterPro	IPR008257	Peptidase M19
1	337	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
1	337	InterPro	IPR032466	Metal-dependent hydrolase
3	332	CDD	cd01301	rDP_like
3	332	InterPro	IPR008257	Peptidase M19
1	339	Gene3D	G3DSA:3.20.20.140	-
1	339	ProSiteProfiles	PS51365	Renal dipeptidase family profile.
1	339	InterPro	IPR008257	Peptidase M19
3	337	PANTHER	PTHR10443	MICROSOMAL DIPEPTIDASE
3	337	InterPro	IPR008257	Peptidase M19

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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

0.797

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.426

Likely same site as FPocket 14 0.7 Å 10 shared residues 91% of smaller site

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.066

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #14

0.315

Likely same site as P2Rank 2 0.7 Å 10 shared residues 91% of smaller site

Show in viewer

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_A0A0H3GTU1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0680	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.

157 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 107 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

B88 PDB via homolog 239.2 Da · LogP -0.26 · TPSA 137.9 Open detail RCSB PDB

L3A PDB via homolog Detail RCSB PDB

LDE PDB via homolog Detail RCSB PDB

LY0 PDB via homolog Detail RCSB PDB

P4D 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
B88 RCSB PDB	3ISI	Q93J45	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O)O`
L3A RCSB PDB	3S2J	Q93J45	237.2 Da LogP 1.31 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](CP(=O)([C@H](CC(C)C)N)O)C(=O)O`
LDE RCSB PDB	3S2L	Q93J45	295.3 Da LogP 1.15 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(C[C@H](CCC(=O)O)C(=O)O)O`
LY0 RCSB PDB	3LY0	Q3IZQ3	195.2 Da LogP 0.28 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O`
P4D RCSB PDB	3S2N	Q93J45	331.3 Da LogP 0.67 TPSA 158.2	✓ Ro5	✓ Clean	`c1cc(ccc1C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O…`
P5D RCSB PDB	3S2M	Q93J45	315.3 Da LogP 0.96 TPSA 137.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O`
P8D RCSB PDB	3K5X	Q93J45	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`C[C@H](N)[P@@](=O)(C[C@H](CC(=O)O)C(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL119723 ChEMBL	P16444	8.30 ~5.0 nM	369.4 Da LogP 3.82 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)cc1)C(=O)O`
CHEMBL117337 ChEMBL	P16444	8.22 ~6.0 nM	430.3 Da LogP 4.44 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Br)cc1)C(=O)O`
CHEMBL326292 ChEMBL	P16444	8.10 ~7.9 nM	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(I)cc1)C(=O)O`
CHEMBL333841 ChEMBL	P16444	8.00 ~10.0 nM	419.4 Da LogP 4.70 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(C(F)(F)F)cc1)…`
CHEMBL11661 ChEMBL	P22412	7.82 ~15.1 nM	355.0 Da LogP 2.38 TPSA 66.4	✓ Ro5	✓ Clean	`CCC/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O`
CHEMBL119055 ChEMBL	P16444	7.82 ~15.1 nM	369.4 Da LogP 3.82 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)cc1)C(=O)O`
CHEMBL274188 ChEMBL	P22412	7.70 ~20.0 nM	364.5 Da LogP 3.18 TPSA 99.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1O)C(=O)O`
CHEMBL332970 ChEMBL	P16444	7.70 ~20.0 nM	420.3 Da LogP 4.99 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Cl)c(Cl)c1)C(…`
CHEMBL334279 ChEMBL	P16444	7.60 ~25.1 nM	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(I)cc1)C(=O)O`
CHEMBL120600 ChEMBL	P16444	7.52 ~30.2 nM	430.3 Da LogP 4.44 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Br)cc1)C(=O)O`
CHEMBL268228 ChEMBL	P22412	7.52 ~30.2 nM	327.0 Da LogP 1.60 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O`
CHEMBL334143 ChEMBL	P16444	7.52 ~30.2 nM	403.8 Da LogP 4.47 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Cl)c1)C(=…`
CHEMBL11747 ChEMBL	P22412	7.40 ~39.8 nM	392.5 Da LogP 3.17 TPSA 116.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1C(=O)O)C(=O)O`
CHEMBL332290 ChEMBL	P16444	7.40 ~39.8 nM	448.3 Da LogP 4.58 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Br)c1)C(=…`
CHEMBL12008 ChEMBL	P22412	7.36 ~43.7 nM	373.5 Da LogP 3.73 TPSA 75.6	✓ Ro5	✓ Clean	`CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL122415 ChEMBL	P16444	7.35 ~44.7 nM	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1cccc(I)c1)C(=O)O`
CHEMBL274846 ChEMBL	P22412	7.32 ~47.9 nM	269.3 Da LogP 1.37 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCC(=O)O)C(=O)O`
CHEMBL12095 ChEMBL	P22412	7.24 ~57.5 nM	283.3 Da LogP 1.76 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCC(=O)O)C(=O)O`
CHEMBL12001 ChEMBL	P22412	7.22 ~60.3 nM	294.2 Da LogP 2.85 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL1907817 ChEMBL	P22412	7.22 ~60.3 nM	422.5 Da LogP -2.72 TPSA 135.6	✓ Ro5	✓ Clean	`CC(=O)NC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O…`
CHEMBL119261 ChEMBL	P16444	7.16 ~69.2 nM	366.4 Da LogP 3.26 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(/C=C(\CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1`
CHEMBL12086 ChEMBL	P22412	7.10 ~79.4 nM	238.1 Da LogP 1.28 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL1907823 ChEMBL	P22412	7.10 ~79.4 nM	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O`
CHEMBL11951 ChEMBL	P22412	7.09 ~81.3 nM	278.4 Da LogP 2.59 TPSA 90.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCC#N)C(=O)O`
CHEMBL276215 ChEMBL	P22412	7.06 ~87.1 nM	341.4 Da LogP -2.16 TPSA 123.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCS(=O)(=O)[O-])C(=O)O.[…`
CHEMBL11554 ChEMBL	P22412	7.05 ~89.1 nM	391.5 Da LogP 3.78 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1C(=O)O)C(=O)O`
CHEMBL11961 ChEMBL	P22412	7.04 ~91.2 nM	448.6 Da LogP 3.59 TPSA 132.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)C1CC1(C)…`
CHEMBL275227 ChEMBL	P22412	7.02 ~95.5 nM	281.4 Da LogP 3.48 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12037 ChEMBL	P22412	7.00 ~100.0 nM	347.5 Da LogP 4.08 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1)C(=O)O`
CHEMBL325021 ChEMBL	P16444	7.00 ~100.0 nM	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccccc1I)C(=O)O`
CHEMBL11482 ChEMBL	P22412	6.96 ~109.6 nM	239.3 Da LogP 2.31 TPSA 66.4	✓ Ro5	✓ Clean	`CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11992 ChEMBL	P22412	6.96 ~109.6 nM	360.3 Da LogP 3.85 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCCBr)C(=O)O`
CHEMBL12141 ChEMBL	P22412	6.96 ~109.6 nM	295.4 Da LogP 3.87 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273413 ChEMBL	P22412	6.96 ~109.6 nM	225.3 Da LogP 1.92 TPSA 66.4	✓ Ro5	✓ Clean	`CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273511 ChEMBL	P22412	6.96 ~109.6 nM	309.5 Da LogP 4.26 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL766 ChEMBL	P22412	6.96 ~109.6 nM	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)…`
CHEMBL11556 ChEMBL	P22412	6.92 ~120.2 nM	257.4 Da LogP 1.87 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11602 ChEMBL	P22412	6.89 ~128.8 nM	350.4 Da LogP 2.79 TPSA 99.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSc1ncccc1O)C(=O)O`
CHEMBL11777 ChEMBL	P22412	6.89 ~128.8 nM	329.4 Da LogP 2.11 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)O)C(=O)O`
CHEMBL11543 ChEMBL	P22412	6.85 ~141.3 nM	323.5 Da LogP 4.65 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11830 ChEMBL	P22412	6.85 ~141.3 nM	255.3 Da LogP 0.98 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O`
CHEMBL11930 ChEMBL	P22412	6.82 ~151.4 nM	253.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11967 ChEMBL	P22412	6.82 ~151.4 nM	299.4 Da LogP 3.04 TPSA 66.4	✓ Ro5	✓ Clean	`CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL120198 ChEMBL	P16444	6.82 ~151.4 nM	366.4 Da LogP 3.26 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(/C=C(/CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1`
CHEMBL1237318 ChEMBL	P22412	6.82 ~151.4 nM	447.6 Da LogP 3.34 TPSA 131.1	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSC1=NCCS1)C(=O)O.CO[N…`
CHEMBL1907816 ChEMBL	P22412	6.82 ~151.4 nM	372.5 Da LogP 1.69 TPSA 115.7	✓ Ro5	✓ Clean	`CNC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O…`
CHEMBL273926 ChEMBL	P22412	6.82 ~151.4 nM	318.2 Da LogP 2.68 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCBr)C(=O)O`
CHEMBL275319 ChEMBL	P22412	6.82 ~151.4 nM	279.4 Da LogP 3.09 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CC1CCCCC1)C(=O)O`
CHEMBL11941 ChEMBL	P22412	6.80 ~158.5 nM	269.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`COCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL1907822 ChEMBL	P22412	6.80 ~158.5 nM	376.4 Da LogP 1.79 TPSA 136.0	✓ Ro5	✓ Clean	`CC(NCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)P(=O)…`
CHEMBL275571 ChEMBL	P22412	6.80 ~158.5 nM	346.3 Da LogP 3.46 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCBr)C(=O)O`
CHEMBL417431 ChEMBL	P22412	6.80 ~158.5 nM	357.4 Da LogP 1.67 TPSA 120.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)C(=O)O)C(=O)O`
CHEMBL417981 ChEMBL	P22412	6.80 ~158.5 nM	267.4 Da LogP 3.09 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273925 ChEMBL	P22412	6.77 ~169.8 nM	285.4 Da LogP 2.61 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCS)C(=O)O`
CHEMBL428006 ChEMBL	P22412	6.77 ~169.8 nM	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11674 ChEMBL	P22412	6.75 ~177.8 nM	352.3 Da LogP 2.53 TPSA 66.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL12126 ChEMBL	P22412	6.75 ~177.8 nM	283.4 Da LogP 2.32 TPSA 75.6	✓ Ro5	✓ Clean	`COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12195 ChEMBL	P22412	6.75 ~177.8 nM	211.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL1907818 ChEMBL	P22412	6.75 ~177.8 nM	390.4 Da LogP 2.18 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCNC(C)(C)P(=O)(O)…`
CHEMBL429369 ChEMBL	P22412	6.72 ~190.5 nM	197.2 Da LogP 1.14 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL119118 ChEMBL	P16444	6.70 ~199.5 nM	420.3 Da LogP 4.99 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Cl)c(Cl)c1)C(…`
CHEMBL276162 ChEMBL	P22412	6.70 ~199.5 nM	357.5 Da LogP 2.58 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL420537 ChEMBL	P16444	6.70 ~199.5 nM	419.4 Da LogP 4.70 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(C(F)(F)F)cc1)…`
CHEMBL11763 ChEMBL	P22412	6.68 ~208.9 nM	264.3 Da LogP 2.20 TPSA 90.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCC#N)C(=O)O`
CHEMBL11704 ChEMBL	P22412	6.66 ~218.8 nM	311.4 Da LogP 2.24 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL274903 ChEMBL	P22412	6.66 ~218.8 nM	373.3 Da LogP -1.86 TPSA 126.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSCP(=O)([O-])O)C(=O)O.[…`
CHEMBL11324 ChEMBL	P22412	6.64 ~229.1 nM	237.3 Da LogP 2.08 TPSA 66.4	✓ Ro5	✓ Clean	`C=CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11792 ChEMBL	P22412	6.64 ~229.1 nM	269.3 Da LogP 1.67 TPSA 86.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCO)C(=O)O`
CHEMBL11925 ChEMBL	P22412	6.64 ~229.1 nM	368.5 Da LogP 2.41 TPSA 112.6	✓ Ro5	✓ Clean	`CC(=O)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O.CC(C)=O`
CHEMBL274139 ChEMBL	P22412	6.64 ~229.1 nM	239.3 Da LogP 2.16 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL275318 ChEMBL	P22412	6.64 ~229.1 nM	372.5 Da LogP 1.82 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O`
CHEMBL12353 ChEMBL	P22412	6.62 ~239.9 nM	265.2 Da LogP 2.07 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CC(F)(F)F)C(=O)O`
CHEMBL118190 ChEMBL	P16444	6.60 ~251.2 nM	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1cccc(I)c1)C(=O)O`
CHEMBL11918 ChEMBL	P22412	6.60 ~251.2 nM	342.5 Da LogP 1.90 TPSA 109.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O`
CHEMBL11996 ChEMBL	P22412	6.57 ~269.2 nM	344.4 Da LogP 1.04 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSCC(N)C(=O)O)C(=O)O`
CHEMBL11242 ChEMBL	P22412	6.55 ~281.8 nM	376.4 Da LogP 1.79 TPSA 136.0	✓ Ro5	✓ Clean	`CC(NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)P(=O)(O)O`
CHEMBL11887 ChEMBL	P22412	6.55 ~281.8 nM	255.3 Da LogP 1.54 TPSA 75.6	✓ Ro5	✓ Clean	`COCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11997 ChEMBL	P22412	6.55 ~281.8 nM	329.4 Da LogP 1.80 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CSCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11971 ChEMBL	P22412	6.54 ~288.4 nM	340.4 Da LogP 1.69 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL273954 ChEMBL	P22412	6.52 ~302.0 nM	311.4 Da LogP 1.35 TPSA 121.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNC(N)=O)C(=O)O`
CHEMBL11569 ChEMBL	P22412	6.50 ~316.2 nM	241.3 Da LogP 1.15 TPSA 75.6	✓ Ro5	✓ Clean	`COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11764 ChEMBL	P22412	6.48 ~331.1 nM	287.4 Da LogP 2.75 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCc1ccccc1)C(=O)O`
CHEMBL267101 ChEMBL	P22412	6.47 ~338.8 nM	253.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL119392 ChEMBL	P16444	6.46 ~346.7 nM	403.8 Da LogP 4.47 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=…`
CHEMBL11321 ChEMBL	P22412	6.42 ~380.2 nM	304.2 Da LogP 2.29 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCBr)C(=O)O`
CHEMBL11924 ChEMBL	P22412	6.40 ~398.1 nM	362.4 Da LogP 1.40 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNCP(=O)(O)O)C(=O)O`
CHEMBL268273 ChEMBL	P22412	6.40 ~398.1 nM	265.4 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\C1CCCCC1)C(=O)O`
CHEMBL417797 ChEMBL	P22412	6.40 ~398.1 nM	354.4 Da LogP 2.08 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL11876 ChEMBL	P22412	6.36 ~436.5 nM	223.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O`
CHEMBL11481 ChEMBL	P22412	6.35 ~446.7 nM	211.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(C)CC)C(=O)O`
CHEMBL3559630 ChEMBL	P22412	6.35 ~446.7 nM	414.6 Da LogP 3.40 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)Cc1ccccc1…`
CHEMBL11649 ChEMBL	P22412	6.30 ~501.2 nM	289.4 Da LogP 0.55 TPSA 100.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCS(C)(=O)=O)C(=O)O`
CHEMBL12075 ChEMBL	P22412	6.28 ~524.8 nM	324.5 Da LogP 3.02 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11969 ChEMBL	P22412	6.27 ~537.0 nM	225.3 Da LogP 1.77 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12080 ChEMBL	P22412	6.25 ~562.3 nM	326.4 Da LogP 1.30 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL11744 ChEMBL	P22412	6.24 ~575.4 nM	376.4 Da LogP 1.44 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNCCP(=O)(O)O)C(=O)O`
CHEMBL3559635 ChEMBL	P22412	6.24 ~575.4 nM	338.5 Da LogP 1.83 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)C)C(=O)[O…`
CHEMBL267768 ChEMBL	P22412	6.21 ~616.6 nM	259.3 Da LogP 2.27 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\c1ccccc1)C(=O)O`
CHEMBL3559476 ChEMBL	P22412	6.19 ~645.7 nM	310.4 Da LogP 1.05 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O…`
CHEMBL12009 ChEMBL	P22412	6.14 ~724.4 nM	309.4 Da LogP 2.26 TPSA 102.3	✓ Ro5	✓ Clean	`CC(=N)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)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
ZINC13549848 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O…`
ZINC13549850 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)…`
ZINC13831255 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)…`
ZINC1530663 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O)…`
ZINC1857524413 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@H](N)C(=O)O)C(…`
ZINC1857524414 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NC(=CCCCCSC[C@H](N)C(=O)O)C(=…`
ZINC1903853543 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@@H](N)C(=O)O)C…`
ZINC1903853544 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NC(=CCCCCSC[C@@H](N)C(=O)O)C(…`
ZINC26026012 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C…`
ZINC4095696 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)…`
ZINC4097341 ZINC	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O…`
ZINC1529258 ZINC	0.824	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)C…`
ZINC26021677 ZINC	0.811	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(/NC(=O)[C@@H]1CC1(C)C)C(=O)O`
ZINC26021683 ZINC	0.811	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O`
ZINC1560408713 ZINC	0.809	357.5 Da LogP 1.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C](N)C(=O)O)C(…`
ZINC1560408714 ZINC	0.809	357.5 Da LogP 1.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C](N)C(=O)O)C(…`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC14686440 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC13470227 ZINC	0.600	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CP(=O)(O)O)C(=O)O`
ZINC12886890 ZINC	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@@](=O)(O)[C@@H](N)c1ccccc1)C(=O)O`
ZINC12886896 ZINC	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@H](C[P@@](=O)(O)[C@@H](N)c1ccccc1)C(=O)O`
ZINC4089260 ZINC	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O`
ZINC4089262 ZINC	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O`
ZINC36083050 ZINC	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)NC(=Cc1ccccc1)C(=O)O`
ZINC4521087 ZINC	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)N/C(=C\c1ccccc1)C(=O)O`
ZINC78599 ZINC	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)N/C(=C/c1ccccc1)C(=O)O`
ZINC13398039 ZINC	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012 ZINC	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315135 ZINC	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336 ZINC	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC13470225 ZINC	0.556	226.1 Da LogP -0.27 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O`
ZINC1542148 ZINC	0.556	226.1 Da LogP -0.27 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O`
ZINC1850353 ZINC	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC2384253 ZINC	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)…`
ZINC3874464 ZINC	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)C[C@H](CCC(=O)O)C(=O)O)C…`
ZINC3874465 ZINC	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](CP(=O)(O)C[C@H](CCC(=O)O)C(=O)O)…`
ZINC1720871 ZINC	0.550	217.2 Da LogP 0.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(O)cc1)P(=O)(O)O`
ZINC6092948 ZINC	0.550	217.2 Da LogP 0.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O`
ZINC4089172 ZINC	0.538	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`NC[P@@](=O)(O)C[C@H](CCC(=O)O)C(=O)O`
ZINC4089174 ZINC	0.538	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`NC[P@@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O`
ZINC46015 ZINC	0.533	203.3 Da LogP 2.35 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NCc1ccccc1`
ZINC46016 ZINC	0.533	203.3 Da LogP 2.35 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NCc1ccccc1`
ZINC20264671 ZINC	0.528	253.2 Da LogP -0.05 TPSA 115.1	✓ Ro5	✓ Clean	`CN(C)C[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O`
ZINC20264675 ZINC	0.528	253.2 Da LogP -0.05 TPSA 115.1	✓ Ro5	✓ Clean	`CN(C)C[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O`
ZINC124366285 ZINC	0.526	205.3 Da LogP 0.50 TPSA 63.2	✓ Ro5	✓ Clean	`CC[C@@]1(C)C[C@@H]1C(=O)NS(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 A0A0H3GTU1

Chemistry

ChEMBL CHEMBL119723 ChEMBL CHEMBL117337 ChEMBL CHEMBL326292 ChEMBL CHEMBL333841 ChEMBL CHEMBL11661 ChEMBL CHEMBL119055 ChEMBL CHEMBL274188 ChEMBL CHEMBL332970 ChEMBL CHEMBL334279 ChEMBL CHEMBL120600 ChEMBL CHEMBL268228 ChEMBL CHEMBL334143 ChEMBL CHEMBL11747 ChEMBL CHEMBL332290 ChEMBL CHEMBL12008 ChEMBL CHEMBL122415 ChEMBL CHEMBL274846 ChEMBL CHEMBL12095 ChEMBL CHEMBL12001 ChEMBL CHEMBL1907817 ChEMBL CHEMBL119261 ChEMBL CHEMBL12086 ChEMBL CHEMBL1907823 ChEMBL CHEMBL11951 ChEMBL CHEMBL276215 ChEMBL CHEMBL11554 ChEMBL CHEMBL11961 ChEMBL CHEMBL275227 ChEMBL CHEMBL12037 ChEMBL CHEMBL325021 ChEMBL CHEMBL11482 ChEMBL CHEMBL11992 ChEMBL CHEMBL12141 ChEMBL CHEMBL273413 ChEMBL CHEMBL273511 ChEMBL CHEMBL766 ChEMBL CHEMBL11556 ChEMBL CHEMBL11602 ChEMBL CHEMBL11777 ChEMBL CHEMBL11543 ChEMBL CHEMBL11830 ChEMBL CHEMBL11930 ChEMBL CHEMBL11967 ChEMBL CHEMBL120198 ChEMBL CHEMBL1237318 ChEMBL CHEMBL1907816 ChEMBL CHEMBL273926 ChEMBL CHEMBL275319 ChEMBL CHEMBL11941 ChEMBL CHEMBL1907822 ChEMBL CHEMBL275571 ChEMBL CHEMBL417431 ChEMBL CHEMBL417981 ChEMBL CHEMBL273925 ChEMBL CHEMBL428006 ChEMBL CHEMBL11674 ChEMBL CHEMBL12126 ChEMBL CHEMBL12195 ChEMBL CHEMBL1907818 ChEMBL CHEMBL429369 ChEMBL CHEMBL119118 ChEMBL CHEMBL276162 ChEMBL CHEMBL420537 ChEMBL CHEMBL11763 ChEMBL CHEMBL11704 ChEMBL CHEMBL274903 ChEMBL CHEMBL11324 ChEMBL CHEMBL11792 ChEMBL CHEMBL11925 ChEMBL CHEMBL274139 ChEMBL CHEMBL275318 ChEMBL CHEMBL12353 ChEMBL CHEMBL118190 ChEMBL CHEMBL11918 ChEMBL CHEMBL11996 ChEMBL CHEMBL11242 ChEMBL CHEMBL11887 ChEMBL CHEMBL11997 ChEMBL CHEMBL11971 ChEMBL CHEMBL273954 ChEMBL CHEMBL11569 ChEMBL CHEMBL11764 ChEMBL CHEMBL267101 ChEMBL CHEMBL119392 ChEMBL CHEMBL11321 ChEMBL CHEMBL11924 ChEMBL CHEMBL268273 ChEMBL CHEMBL417797 ChEMBL CHEMBL11876 ChEMBL CHEMBL11481 ChEMBL CHEMBL3559630 ChEMBL CHEMBL11649 ChEMBL CHEMBL12075 ChEMBL CHEMBL11969 ChEMBL CHEMBL12080 ChEMBL CHEMBL11744 ChEMBL CHEMBL3559635 ChEMBL CHEMBL267768 ChEMBL CHEMBL3559476 ChEMBL CHEMBL12009