Protein target profile

KP13_06703

Carbepenem-hydrolyzing beta-lactamase KPC2

Genome: KpKP13 Gene: AHE41807.1 3D evidence: Experimental + ColabFold model UniProt Q9F663

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Length 293

Pocket druggability 0.994

Direct ligand evidence 34 186 total records

Functional annotation 1 EC 5 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.99, P2Rank 0.71). Use the 3D pocket comparison to verify whether they identify the same site. Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Direct ligand evidence 34 direct ligand records. Strong known ligand: co-crystal structure 32 PDB record(s) show a ligand actually co-crystallized with this exact protein - real experimental evidence, not a computational prediction. Review the complete evidence below

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: No hit
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.

Localization

Localization: Unknown

Structure confidence

ColabFold pLDDT: 92.9 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.994

Structure 6JN4

Pocket Pocket 1

P2Rank 0.71

Structure 6Z25

Pocket Pocket 1

ColabFold model

FPocket 0.609 · Pocket 2

P2Rank 0.429 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 35 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

Primary amino-acid sequence viewer.

MSLYRRLVLLSCLSWPLAGFSATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.5.2.6

Gene Ontology (GO)

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
24	286	PANTHER	PTHR35333	BETA-LACTAMASE
24	286	InterPro	IPR000871	Beta-lactamase, class-A
24	293	Gene3D	G3DSA:3.40.710.10	-
24	293	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
29	287	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
29	287	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	19	SignalP_EUK	SignalP-noTM	SignalP-noTM
27	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
19	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
141	165	PRINTS	PR00118	Beta-lactamase class A signature
141	165	InterPro	IPR000871	Beta-lactamase, class-A
32	56	PRINTS	PR00118	Beta-lactamase class A signature
32	56	InterPro	IPR000871	Beta-lactamase, class-A
105	130	PRINTS	PR00118	Beta-lactamase class A signature
105	130	InterPro	IPR000871	Beta-lactamase, class-A
63	80	PRINTS	PR00118	Beta-lactamase class A signature
63	80	InterPro	IPR000871	Beta-lactamase, class-A
203	218	PRINTS	PR00118	Beta-lactamase class A signature
203	218	InterPro	IPR000871	Beta-lactamase, class-A
167	192	PRINTS	PR00118	Beta-lactamase class A signature
167	192	InterPro	IPR000871	Beta-lactamase, class-A
220	235	PRINTS	PR00118	Beta-lactamase class A signature
220	235	InterPro	IPR000871	Beta-lactamase, class-A
45	263	Pfam	PF13354	Beta-lactamase enzyme family
45	263	InterPro	IPR045155	Beta-lactamase class A, catalytic domain
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	24	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM

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 · FPocket

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

Site 1 FPocket #3

0.324

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Surrounding area

Site 2 FPocket #5

0.287

Show in viewer

Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.493

Show in viewer

Surrounding area

All structural evidence 78 experimental · 1 predicted

Structural evidence

78 + 1

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
PDB 6XD5	X-ray	1.20 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Viewing
PDB 6XD7	X-ray	1.65 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6XJ8	X-ray	2.05 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6TD0	X-ray	0.99 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWR	X-ray	1.03 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QW9	X-ray	1.04 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWB	X-ray	1.04 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWQ	X-ray	1.05 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWA	X-ray	1.06 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 9FBT	X-ray	1.07 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWS	X-ray	1.09 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 9F0U	X-ray	1.11 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWO	X-ray	1.13 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5UL8	X-ray	1.15 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWP	X-ray	1.19 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWD	X-ray	1.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6TD1	X-ray	1.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z25	X-ray	1.24 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6V7I	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z24	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7A61	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKM	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D15	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWC	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6V1J	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z21	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z23	X-ray	1.31 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D18	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKJ	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKL	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKK	X-ray	1.36 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5UJ4	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D16	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWE	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z22	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKI	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6MEY	X-ray	1.42 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5UJ3	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D17	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D19	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6M7I	X-ray	1.70 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7TI2	X-ray	1.75 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6MLL	X-ray	1.86 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5EEC	X-ray	1.87 Å	A,B	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6MNP	X-ray	2.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6B1F	X-ray	1.44 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1X	X-ray	1.45 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7LR9	X-ray	1.47 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1J	X-ray	1.60 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1W	X-ray	1.73 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1H	X-ray	1.80 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1Y	X-ray	1.80 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7LNL	X-ray	1.82 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7UA7	X-ray	2.25 Å	A	91.5% 25-292	PDBe RCSB PDBj File	Loaded
PDB 7U9B	X-ray	1.95 Å	A	91.1% 25-291	PDBe RCSB PDBj File	Loaded
PDB 7TBX	X-ray	3.16 Å	A,B	91.1% 23-289	PDBe RCSB PDBj File	Loaded
PDB 7TB7	X-ray	0.99 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 7TC1	X-ray	1.16 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 8G2T	X-ray	1.26 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 8G2R	X-ray	1.28 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 7UTB	X-ray	1.38 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 7U8S	X-ray	1.60 Å	A	90.4% 26-290	PDBe RCSB PDBj File	Loaded
PDB 7VQN	X-ray	2.34 Å	A,B,C,D	90.4% 25-289	PDBe RCSB PDBj File	Loaded
PDB 3RXW	X-ray	1.26 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 3RXX	X-ray	1.62 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7LLB	X-ray	1.67 Å	A,B	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6J8Q	X-ray	1.79 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 4ZBE	X-ray	1.80 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7LJK	X-ray	1.81 Å	A,B	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 3E2L	X-ray	1.87 Å	A,B	90.1% 30-293	PDBe RCSB PDBj File	Loaded
PDB 6JN4	X-ray	1.90 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6JN5	X-ray	1.97 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 3E2K	X-ray	2.10 Å	A,B	90.1% 30-293	PDBe RCSB PDBj File	Loaded
PDB 6JN3	X-ray	2.22 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7E9A	X-ray	2.25 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 2OV5	X-ray	1.85 Å	A,B,C	89.1% 30-290	PDBe RCSB PDBj File	Loaded
PDB 7LK8	X-ray	1.43 Å	A,B	88.7% 30-289	PDBe RCSB PDBj File	Loaded
PDB 7LLH	X-ray	2.10 Å	A,B	88.7% 29-288	PDBe RCSB PDBj File	Loaded
ColabFold KP13_06703	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.

186 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 34 same-protein records

Transferred evidence 102 records from similar proteins

Structural ligands 36 32 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1CE PDB co-crystal 288.3 Da · LogP 0.90 · TPSA 89.4 Open detail RCSB PDB

8YF PDB co-crystal Detail RCSB PDB

BHU PDB co-crystal Detail RCSB PDB

BX6 PDB co-crystal Detail RCSB PDB

BX9 PDB co-crystal 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
1CE RCSB PDB	6MNP 2.20 Å Open crystal	288.3 Da LogP 0.90 TPSA 89.4	✓ Ro5	✓ Clean	`C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1`
8YF RCSB PDB	6XJ8 2.05 Å Open crystal	317.4 Da LogP -0.34 TPSA 142.7	1 viol.	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@@H]([C@@H](C)O)C(…`
BHU RCSB PDB	6J8Q 1.79 Å Open crystal	177.0 Da LogP -1.32 TPSA 69.6	✓ Ro5	✓ Clean	`B(CNC(=O)[C@H](C)CS)(O)O`
BX6 RCSB PDB	6JN3 2.22 Å Open crystal	267.2 Da LogP 0.29 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O`
BX9 RCSB PDB	6JN4 1.90 Å Open crystal	271.1 Da LogP 0.56 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O`
BXU RCSB PDB	6JN5 1.97 Å Open crystal	271.1 Da LogP 0.56 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O`
C8V RCSB PDB	6B1J 1.60 Å Open crystal	393.4 Da LogP -2.55 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@H](CN2C=O…`
C8Y RCSB PDB	6B1F 1.44 Å Open crystal	249.2 Da LogP -1.18 TPSA 119.7	✓ Ro5	✓ Clean	`C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N`
C9D RCSB PDB	6B1X 1.45 Å Open crystal	379.4 Da LogP -2.94 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O…`
CAZ RCSB PDB	6Z24 1.25 Å Open crystal	469.5 Da LogP 0.15 TPSA 193.6	1 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
CD7 RCSB PDB	6B1Y 1.80 Å Open crystal	377.4 Da LogP -2.17 TPSA 169.2	✓ Ro5	✓ Clean	`[H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2C…`
CE4 RCSB PDB	5UJ3 1.45 Å Open crystal	413.4 Da LogP -0.20 TPSA 176.6	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=…`
CEF RCSB PDB	6Z23 1.31 Å Open crystal	397.4 Da LogP -0.09 TPSA 156.3	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)…`
FUJ RCSB PDB	6D16 1.40 Å Open crystal	270.2 Da LogP 1.48 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)OC(=O)C=C2CP(=O)(O)O`
GTV RCSB PDB	6D18 1.35 Å Open crystal	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C`
J84 RCSB PDB	6M7I 1.70 Å Open crystal	296.1 Da LogP 1.94 TPSA 98.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N`
JJT RCSB PDB	6QW9 1.04 Å Open crystal	268.3 Da LogP 0.02 TPSA 105.5	✓ Ro5	✓ Clean	`C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O`
KJK RCSB PDB	6TD1 1.20 Å Open crystal	389.3 Da LogP 0.32 TPSA 133.9	✓ Ro5	✓ Clean	`B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)N…`
MK7 RCSB PDB	6QW9 1.04 Å Open crystal	350.4 Da LogP -1.83 TPSA 137.1	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCN…`
N1G RCSB PDB	6MLL 1.86 Å Open crystal	331.3 Da LogP 2.30 TPSA 101.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)Nc4[nH]nnn4`
NPB RCSB PDB	3RXX 1.62 Å Open crystal	166.9 Da LogP -0.73 TPSA 83.6	✓ Ro5	✓ Clean	`B(c1cccc(c1)[N+](=O)[O-])(O)O`
NXL RCSB PDB	4ZBE 1.80 Å Open crystal	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`
O5E RCSB PDB	6MEY 1.42 Å Open crystal	294.3 Da LogP 1.99 TPSA 95.6	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3`
QNA RCSB PDB	6V1J 1.30 Å Open crystal	239.0 Da LogP 0.70 TPSA 87.0	✓ Ro5	✓ Clean	`[B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)(O)O`
RM9 RCSB PDB	6V1J 1.30 Å Open crystal	222.0 Da LogP 1.25 TPSA 66.8	✓ Ro5	✓ Clean	`B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O`
SFR RCSB PDB	5UJ4 1.40 Å Open crystal	303.3 Da LogP 0.21 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(=O)O…`
SR3 RCSB PDB	3RXW 1.26 Å Open crystal	324.3 Da LogP -1.52 TPSA 176.2	1 viol.	✓ Clean	`C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(…`
TWB RCSB PDB	6D15 1.30 Å Open crystal	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O`
VKE RCSB PDB	6D17 1.45 Å Open crystal	284.2 Da LogP 1.20 TPSA 106.2	✓ Ro5	✓ Clean	`c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O`
YKG RCSB PDB	6D19 1.45 Å Open crystal	333.1 Da LogP 2.54 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O`
ZXM RCSB PDB	5EEC 1.87 Å Open crystal	324.1 Da LogP -1.22 TPSA 137.6	✓ Ro5	✓ Clean	`B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
ZZ7 RCSB PDB	6XD7 1.65 Å Open crystal	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H]…`

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
6YV RCSB PDB	5LL7	A0A0H4IUK8	192.0 Da LogP -0.54 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1ccccc1/C=C/C(=O)O)(O)O`
AP3 RCSB PDB	1BUL	P52663	277.3 Da LogP 0.35 TPSA 106.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@H](C(=O)O)C(C)(C)O)C(=O…`
MEM RCSB PDB	4EUZ	Q6JP75	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](…`
MER RCSB PDB	4EV4	Q6JP75	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`

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

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5483057 ChEMBL	7.36 ~43.7 nM	301.3 Da LogP -1.76 TPSA 147.3	✓ Ro5	✓ Clean	`NS(=O)(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL1689063 ChEMBL	6.73 ~186.2 nM	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`

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
CHEMBL3892741 ChEMBL	Q93LQ9	8.80 ~1.6 nM	385.4 Da LogP 0.09 TPSA 132.4	✓ Ro5	✓ Clean	`CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3935623 ChEMBL	Q93LQ9	8.70 ~2.0 nM	371.4 Da LogP 0.05 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3932731 ChEMBL	Q93LQ9	8.52 ~3.0 nM	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3938261 ChEMBL	Q93LQ9	8.40 ~4.0 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3958929 ChEMBL	Q93LQ9	8.40 ~4.0 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3957170 ChEMBL	Q93LQ9	8.22 ~6.0 nM	363.4 Da LogP -0.33 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS…`
CHEMBL212163 ChEMBL	P52663	8.10 ~7.9 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O…`
CHEMBL263746 ChEMBL	Q46991	8.10 ~7.9 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N…`
CHEMBL3913753 ChEMBL	Q93LQ9	8.10 ~7.9 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3941136 ChEMBL	Q93LQ9	8.10 ~7.9 nM	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`CC1(COC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3946631 ChEMBL	Q93LQ9	8.10 ~7.9 nM	348.4 Da LogP -1.06 TPSA 133.5	✓ Ro5	✓ Clean	`NC1CCN(C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O…`
CHEMBL3981884 ChEMBL	Q93LQ9	8.10 ~7.9 nM	372.4 Da LogP 0.03 TPSA 138.4	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3112755 ChEMBL	Q93LQ9	8.05 ~8.9 nM	349.4 Da LogP -0.72 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL380061 ChEMBL	P52663	8.05 ~8.9 nM	480.6 Da LogP -0.66 TPSA 72.9	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c…`
CHEMBL3932241 ChEMBL	Q93LQ9	8.05 ~8.9 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3112751 ChEMBL	Q93LQ9	8.00 ~10.0 nM	385.4 Da LogP 0.33 TPSA 153.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3953568 ChEMBL	Q93LQ9	8.00 ~10.0 nM	411.4 Da LogP 0.62 TPSA 132.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3961606 ChEMBL	Q93LQ9	8.00 ~10.0 nM	363.4 Da LogP -0.47 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCC1CCNCC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3972003 ChEMBL	Q93LQ9	8.00 ~10.0 nM	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3112591 ChEMBL	Q93LQ9	7.96 ~11.0 nM	357.3 Da LogP -0.39 TPSA 155.2	✓ Ro5	✓ Clean	`Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3949467 ChEMBL	Q93LQ9	7.96 ~11.0 nM	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3963057 ChEMBL	Q93LQ9	7.96 ~11.0 nM	379.4 Da LogP -1.09 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(OCC1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3975378 ChEMBL	Q93LQ9	7.96 ~11.0 nM	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(…`
CHEMBL3947548 ChEMBL	Q93LQ9	7.92 ~12.0 nM	762.7 Da LogP 0.53 TPSA 267.6	2 viol.	✓ Clean	`CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC…`
CHEMBL3899991 ChEMBL	Q93LQ9	7.89 ~12.9 nM	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3944458 ChEMBL	Q93LQ9	7.89 ~12.9 nM	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3963657 ChEMBL	Q93LQ9	7.82 ~15.1 nM	426.5 Da LogP -0.57 TPSA 144.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCNCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3986788 ChEMBL	Q93LQ9	7.82 ~15.1 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3919215 ChEMBL	Q93LQ9	7.77 ~17.0 nM	320.3 Da LogP -1.92 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O…`
CHEMBL3964136 ChEMBL	Q93LQ9	7.77 ~17.0 nM	427.4 Da LogP -0.14 TPSA 141.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL212760 ChEMBL	P52663	7.75 ~17.8 nM	343.4 Da LogP -2.98 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O…`
CHEMBL3956371 ChEMBL	Q93LQ9	7.75 ~17.8 nM	321.3 Da LogP -1.50 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O…`
CHEMBL3896059 ChEMBL	Q93LQ9	7.72 ~19.1 nM	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3956247 ChEMBL	Q93LQ9	7.72 ~19.1 nM	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CCC2CN1C(=O)N2OS(=…`
CHEMBL377382 ChEMBL	P52663	7.70 ~20.0 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O…`
CHEMBL3922005 ChEMBL	Q93LQ9	7.70 ~20.0 nM	377.4 Da LogP 0.02 TPSA 116.7	✓ Ro5	✓ Clean	`O=C(OCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3939469 ChEMBL	Q93LQ9	7.70 ~20.0 nM	427.4 Da LogP -1.17 TPSA 157.3	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(N2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3890757 ChEMBL	Q93LQ9	7.68 ~20.9 nM	335.3 Da LogP -1.11 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3931511 ChEMBL	Q93LQ9	7.68 ~20.9 nM	431.5 Da LogP -1.54 TPSA 148.6	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCN(C2CCNCC2)C1=O)[C@@H]1CC[C@@H]2CN…`
CHEMBL4636953 ChEMBL	A8DS27	7.68 ~20.9 nM	380.2 Da LogP 0.05 TPSA 147.7	✓ Ro5	✓ Clean	`Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1`
CHEMBL212478 ChEMBL	P52663	7.66 ~21.9 nM	340.3 Da LogP -3.78 TPSA 81.5	✓ Ro5	✓ Clean	`CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)n…`
CHEMBL3922994 ChEMBL	Q93LQ9	7.66 ~21.9 nM	420.4 Da LogP -0.72 TPSA 176.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N…`
CHEMBL3895684 ChEMBL	Q93LQ9	7.62 ~24.0 nM	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3981837 ChEMBL	Q93LQ9	7.62 ~24.0 nM	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3902510 ChEMBL	Q93LQ9	7.58 ~26.3 nM	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS…`
CHEMBL3959746 ChEMBL	Q93LQ9	7.58 ~26.3 nM	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=…`
CHEMBL378041 ChEMBL	P52663	7.57 ~26.9 nM	462.5 Da LogP -0.79 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[…`
CHEMBL331090 ChEMBL	Q46991	7.55 ~28.2 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N…`
CHEMBL379440 ChEMBL	P52663	7.55 ~28.2 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O…`
CHEMBL3934106 ChEMBL	Q93LQ9	7.55 ~28.2 nM	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C2CCNCC2)cn1)[C@@H]1CCC2CN1C(=O)N2OS…`
CHEMBL3895019 ChEMBL	Q93LQ9	7.52 ~30.2 nM	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3934406 ChEMBL	Q93LQ9	7.52 ~30.2 nM	309.3 Da LogP -1.51 TPSA 139.5	✓ Ro5	✓ Clean	`NCCOC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3931678 ChEMBL	Q93LQ9	7.48 ~33.1 nM	360.4 Da LogP -1.33 TPSA 119.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N1CC2…`
CHEMBL3112748 ChEMBL	Q93LQ9	7.44 ~36.3 nM	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3961665 ChEMBL	Q93LQ9	7.44 ~36.3 nM	348.4 Da LogP 0.08 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
J01 ChEMBL	Q670S6	7.44 ~36.3 nM	199.2 Da LogP -1.10 TPSA 87.1	✓ Ro5	✓ Clean	`C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O`
CHEMBL3896225 ChEMBL	Q93LQ9	7.41 ~38.9 nM	403.4 Da LogP -0.27 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL211143 ChEMBL	P52663	7.40 ~39.8 nM	433.5 Da LogP -1.40 TPSA 76.6	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3ccc…`
CHEMBL3951105 ChEMBL	Q93LQ9	7.40 ~39.8 nM	335.3 Da LogP -1.11 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(…`
CHEMBL3900778 ChEMBL	Q93LQ9	7.39 ~40.7 nM	382.4 Da LogP 0.60 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCN2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3112747 ChEMBL	Q93LQ9	7.38 ~41.7 nM	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3112749 ChEMBL	Q93LQ9	7.38 ~41.7 nM	371.4 Da LogP -0.52 TPSA 155.2	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3974207 ChEMBL	Q93LQ9	7.35 ~44.7 nM	376.4 Da LogP -0.50 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL124416 ChEMBL	Q46991	7.30 ~50.1 nM	311.3 Da LogP -3.28 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)…`
CHEMBL3911936 ChEMBL	Q93LQ9	7.27 ~53.7 nM	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3984986 ChEMBL	Q93LQ9	7.27 ~53.7 nM	398.4 Da LogP 0.69 TPSA 119.5	✓ Ro5	✓ Clean	`CN(C)Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3967936 ChEMBL	Q93LQ9	7.26 ~55.0 nM	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL378119 ChEMBL	P52663	7.25 ~56.2 nM	375.4 Da LogP -4.29 TPSA 112.4	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O…`
CHEMBL3916954 ChEMBL	Q93LQ9	7.25 ~56.2 nM	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3955696 ChEMBL	Q93LQ9	7.24 ~57.5 nM	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3971925 ChEMBL	Q93LQ9	7.22 ~60.3 nM	382.4 Da LogP 0.23 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CNC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3958442 ChEMBL	Q93LQ9	7.21 ~61.7 nM	336.3 Da LogP -1.99 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(OC1CNNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
CHEMBL4115597 ChEMBL	Q93LQ9	7.16 ~69.2 nM	513.5 Da LogP -0.12 TPSA 185.9	1 viol.	✓ Clean	`CC(=O)Oc1ccc(C(=O)NCCOC(=O)[C@@H]2CC[C@@H]3CN2C…`
CHEMBL122450 ChEMBL	Q46991	7.14 ~72.4 nM	367.4 Da LogP -2.22 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)…`
CHEMBL3932417 ChEMBL	Q93LQ9	7.14 ~72.4 nM	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3987101 ChEMBL	Q93LQ9	7.14 ~72.4 nM	370.4 Da LogP -0.35 TPSA 143.1	✓ Ro5	✓ Clean	`NCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3112753 ChEMBL	Q93LQ9	7.11 ~77.6 nM	362.4 Da LogP -0.89 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)…`
CHEMBL3910341 ChEMBL	Q93LQ9	7.11 ~77.6 nM	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O…`
CHEMBL3970704 ChEMBL	Q93LQ9	7.07 ~85.1 nM	424.5 Da LogP 1.22 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL385593 ChEMBL	P52663	7.05 ~89.1 nM	325.3 Da LogP -2.89 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O…`
CHEMBL3942398 ChEMBL	Q93LQ9	7.05 ~89.1 nM	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3932306 ChEMBL	Q93LQ9	7.02 ~95.5 nM	377.4 Da LogP -1.99 TPSA 131.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3948356 ChEMBL	Q93LQ9	7.00 ~100.0 nM	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2O…`
CHEMBL3904412 ChEMBL	Q93LQ9	6.98 ~104.7 nM	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3933009 ChEMBL	Q93LQ9	6.96 ~109.6 nM	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3941396 ChEMBL	Q93LQ9	6.96 ~109.6 nM	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3947285 ChEMBL	Q93LQ9	6.92 ~120.2 nM	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3976550 ChEMBL	Q93LQ9	6.92 ~120.2 nM	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1(F)CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL379856 ChEMBL	P52663	6.91 ~123.0 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O…`
CHEMBL3903047 ChEMBL	Q93LQ9	6.89 ~128.8 nM	480.5 Da LogP 1.22 TPSA 135.6	✓ Ro5	✓ Clean	`O=C(Nc1cc(N2CCCC2)nc(N2CCCC2)c1)[C@@H]1CC[C@@H]…`
CHEMBL3925213 ChEMBL	Q93LQ9	6.89 ~128.8 nM	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNC[C@H]1F)[C@@H]1CCC2CN1C(=O)N2OS(=O)(…`
CHEMBL3959427 ChEMBL	Q93LQ9	6.89 ~128.8 nM	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3944847 ChEMBL	Q93LQ9	6.87 ~134.9 nM	345.3 Da LogP -0.64 TPSA 134.1	✓ Ro5	✓ Clean	`Cn1ccnc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3112745 ChEMBL	Q93LQ9	6.82 ~151.4 nM	397.4 Da LogP -1.32 TPSA 150.4	✓ Ro5	✓ Clean	`O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3970865 ChEMBL	Q93LQ9	6.82 ~151.4 nM	376.4 Da LogP -0.41 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3984624 ChEMBL	Q93LQ9	6.82 ~151.4 nM	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(…`
CHEMBL4640702 ChEMBL	A8DS27	6.82 ~151.4 nM	308.1 Da LogP 1.35 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c1OB(O)[C@@H](Sc1nncs1)C2`
CHEMBL3922601 ChEMBL	Q93LQ9	6.72 ~190.5 nM	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=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
ZINC1483277 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1551650 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC169748244 ZINC	1.000	251.0 Da LogP 1.57 TPSA 62.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1`
ZINC1772572831 ZINC	1.000	389.3 Da LogP 0.32 TPSA 133.9	✓ Ro5	✓ Clean	`NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c…`
ZINC1872056 ZINC	1.000	270.2 Da LogP 1.48 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1`
ZINC199517773 ZINC	1.000	297.1 Da LogP 0.45 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1`
ZINC20760687 ZINC	1.000	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc(C)c2c(CP(=O)(O)O)cc(=O)oc2c1`
ZINC207610051 ZINC	1.000	324.3 Da LogP -2.00 TPSA 151.5	✓ Ro5	✓ Clean	`NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC20762991 ZINC	1.000	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C`
ZINC21984184 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204572 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204573 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC255982699 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC255982700 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC28636621 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC32123984 ZINC	1.000	284.2 Da LogP 1.20 TPSA 106.2	✓ Ro5	✓ Clean	`O=c1cc(CP(=O)(O)O)c2cc3c(cc2o1)OCO3`
ZINC33979726 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC34064296 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC34064298 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34064299 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34648375 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=…`
ZINC34648377 ZINC	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC3781867 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3808779 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC3831502 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3966153 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC44672480 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44675971 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[…`
ZINC4511491 ZINC	1.000	288.3 Da LogP 0.90 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3`
ZINC5736072 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736130 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC897245 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC9302239 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC95486475 ZINC	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)…`
ZINC32592920 ZINC	0.978	302.4 Da LogP 1.29 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCCC3`
ZINC4511492 ZINC	0.956	274.3 Da LogP 0.51 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCC3`
ZINC32541256 ZINC	0.837	302.4 Da LogP 1.09 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1CCc1nnn[nH]1)CCCC3`
ZINC3819347 ZINC	0.836	305.3 Da LogP 0.64 TPSA 84.7	✓ Ro5	✓ Clean	`O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12`
ZINC5963857 ZINC	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(…`
ZINC77271558 ZINC	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C…`
ZINC95698950 ZINC	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C…`
ZINC95698951 ZINC	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)…`
ZINC32576334 ZINC	0.820	316.4 Da LogP 1.48 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1CCc1nnn[nH]1)CCCCC3`
ZINC169893894 ZINC	0.800	251.0 Da LogP 1.57 TPSA 62.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1`
ZINC77454983 ZINC	0.765	289.3 Da LogP -0.33 TPSA 101.4	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CNCC3`
ZINC197145031 ZINC	0.738	276.1 Da LogP 1.44 TPSA 86.3	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N`
ZINC13399629 ZINC	0.725	213.2 Da LogP -1.01 TPSA 76.1	✓ Ro5	✓ Clean	`COC(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21`
ZINC21953161 ZINC	0.707	206.2 Da LogP 1.29 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc2c(CO)cc(=O)oc2c1`

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.