Protein target profile

KP13_02722

Agmatinase

Genome: KpKP13 Gene: speB AHE42710.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3H2T8

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Length 306

Pocket druggability 0.676

Direct ligand evidence 0 162 total records

Functional annotation 0 EC 5 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. Moderate predicted binding pocket FPocket selected-pocket score 0.68. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 12 structural and 100 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 (%): 41.096 Lower values reduce human off-target concern.
Human E-value: 1.14e-63
Gut microbiome similarity: 2.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 51.311 Higher values support similarity to known essential genes.
DEG E-value: 3.2e-89 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 98.3 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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 0.676

Structure A0A0H3H2T8

Pocket Pocket 7

P2Rank 0.466

Structure A0A0H3H2T8

Pocket Pocket 1

ColabFold model

FPocket 0.637 · Pocket 2

P2Rank 0.546 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 113 / 4744 genomes with a hit

Prevalence 2.4%

Cross-references

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

Sequence

UniProt A0A0H3H2T8

Chemistry

Sequence

Primary amino-acid sequence viewer.

MSTLGHQYDNSLVSNAFGFLRLPMNFMPYESDADWVITGVPFDMATSGRAGGRHGPAAIRQVSTNLAWEHNRFPWNFDMRERLNVVDCGDLVYAFGDAREMSEKLQAHAEKLLAAGKRMLSFGGDHFVTLPLLRAHAKHFGKMALVHFDAHTDTYANGCEFDHGTMFYTAPNEGLIDPNHSVQIGIRTEFDKDNGFTVLDAGQVNDRSVDDVIAQVKQIVGDMPVYLTFDIDCLDPAFAPGTGTPVIGGLTSDRAIKLVRGLKDLNIVGMDVVEVAPAYDQSEITALAAATLALEMLYIQAAKKGE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0009446 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane; putrescine can be synthesized from arginine or ornithine and is the metabolic precursor of spermidine and spermine.
GO:0016813 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a linear amidine, a compound of the form R-C(=NH)-NH2.
GO:0030145 Binding to a manganese ion (Mn).
GO:0046872 Binding to a metal ion.
GO:0008783 Catalysis of the reaction: agmatine + H2O = putrescine + urea.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
22	299	NCBIfam	TIGR01230	agmatinase
22	299	InterPro	IPR005925	Agmatinase-related
13	301	SUPERFAMILY	SSF52768	Arginase/deacetylase
13	301	InterPro	IPR023696	Ureohydrolase domain superfamily
3	304	FunFam	G3DSA:3.40.800.10:FF:000001	Agmatinase
1	304	Hamap	MF_01418	Agmatinase [speB].
1	304	InterPro	IPR023694	Agmatinase
34	296	Pfam	PF00491	Arginase family
34	296	InterPro	IPR006035	Ureohydrolase
19	284	CDD	cd11592	Agmatinase_PAH
19	302	PANTHER	PTHR11358	ARGINASE/AGMATINASE
19	302	InterPro	IPR006035	Ureohydrolase
228	249	ProSitePatterns	PS01053	Arginase family signature.
228	249	InterPro	IPR020855	Ureohydrolase, manganese-binding site
4	305	Gene3D	G3DSA:3.40.800.10	Ureohydrolase domain
21	306	ProSiteProfiles	PS51409	Arginase family profile.
21	306	InterPro	IPR006035	Ureohydrolase
13	304	PIRSF	PIRSF036979	Arginase
13	304	InterPro	IPR006035	Ureohydrolase

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 #7

0.676

Unusual size

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Surrounding area

Site 2 FPocket #3

0.324

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Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.466

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Surrounding area

Site 2 P2Rank #2

0.058

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Surrounding area

Residue sets

UniProt: Binding site:126-126

UniProt: Binding site:149-149

UniProt: Binding site:151-151

UniProt: Binding site:153-153

UniProt: Binding site:230-230

UniProt: Binding site:232-232

Binding pockets · FPocket

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

Site 1 FPocket #2

0.637

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Surrounding area

Site 2 FPocket #7

0.618

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Surrounding area

Site 3 FPocket #1

0.205

Likely same site as P2Rank 1 2.4 Å 9 shared residues 82% of smaller site

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Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.546

Likely same site as FPocket 1 2.4 Å 9 shared residues 82% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.065

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Surrounding area

Site 3 P2Rank #3

0.004

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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_A0A0H3H2T8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02722	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.

162 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 112 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

16D PDB via homolog 116.2 Da · LogP 0.46 · TPSA 52.0 Open detail RCSB PDB

1EC PDB via homolog Detail RCSB PDB

1EE PDB via homolog Detail RCSB PDB

38I PDB via homolog Detail RCSB PDB

BEN 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
16D RCSB PDB	3NIP	Q9I6K2	116.2 Da LogP 0.46 TPSA 52.0	✓ Ro5	✓ Clean	`C(CCCN)CCN`
1EC RCSB PDB	4IE2	P78540	250.1 Da LogP -1.37 TPSA 144.2	1 viol.	✓ Clean	`[B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O`
1EE RCSB PDB	4IE3	P78540	319.2 Da LogP -1.30 TPSA 147.5	1 viol.	✓ Clean	`[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O`
38I RCSB PDB	4IXU	P78540	460.2 Da LogP 2.60 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(…`
BEN RCSB PDB	4I06	P78540	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
HDQ RCSB PDB	6Q39	P78540	330.2 Da LogP -1.46 TPSA 139.3	1 viol.	✓ Clean	`[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2…`
HE8 RCSB PDB	6Q37	P78540	233.1 Da LogP -2.32 TPSA 136.0	1 viol.	✓ Clean	`[B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O`
ORN RCSB PDB	6VSU	P46637	132.2 Da LogP -0.86 TPSA 89.3	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CN`
S2C RCSB PDB	1PQ3	P78540	210.0 Da LogP -1.95 TPSA 124.0	✓ Ro5	✓ Clean	`[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O`
X7A RCSB PDB	4HZE	P78540	303.2 Da LogP -0.27 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O`
X8A RCSB PDB	4I06	P78540	317.2 Da LogP -0.01 TPSA 113.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O`
XA1 RCSB PDB	4IXV	P78540	399.7 Da LogP 1.42 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=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
CHEMBL4764455 ChEMBL	P78540	10.00 ~0.1 nM	338.2 Da LogP -3.25 TPSA 179.2	1 viol.	✓ Clean	`NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL4745275 ChEMBL	P78540	8.40 ~4.0 nM	244.1 Da LogP -0.84 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL1812661 ChEMBL	P78540	8.07 ~8.5 nM	175.0 Da LogP -0.96 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](CCCCB(O)O)C(=O)O`
CHEMBL5723327 ChEMBL	P78540	8.07 ~8.5 nM	211.5 Da LogP -0.54 TPSA 103.8	✓ Ro5	✓ Clean	`Cl.N[C@@H](CCCCB(O)O)C(=O)O`
CHEMBL4749355 ChEMBL	P78540	8.00 ~10.0 nM	244.1 Da LogP -0.97 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5807059 ChEMBL	P78540	8.00 ~10.0 nM	244.1 Da LogP -0.97 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL4757930 ChEMBL	P78540	7.82 ~15.1 nM	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C…`
CHEMBL4752307 ChEMBL	P78540	7.70 ~20.0 nM	230.1 Da LogP -1.23 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL4752391 ChEMBL	P78540	7.68 ~20.9 nM	329.2 Da LogP -0.94 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL4753285 ChEMBL	P78540	7.68 ~20.9 nM	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)…`
CHEMBL2418831 ChEMBL	P78540	7.64 ~22.9 nM	443.2 Da LogP 3.16 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)c(…`
CHEMBL4750174 ChEMBL	P78540	7.62 ~24.0 nM	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)…`
CHEMBL4778086 ChEMBL	P78540	7.62 ~24.0 nM	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(…`
CHEMBL2418830 ChEMBL	P78540	7.52 ~30.2 nM	408.7 Da LogP 2.51 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)cc1`
CHEMBL4244287 ChEMBL	P78540	7.52 ~30.2 nM	193.0 Da LogP -1.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](CSCCB(O)O)C(=O)O`
CHEMBL2418991 ChEMBL	P78540	7.48 ~33.1 nM	410.3 Da LogP 2.13 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F…`
CHEMBL2418829 ChEMBL	P78540	7.33 ~46.8 nM	374.3 Da LogP 1.85 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1`
CHEMBL2418998 ChEMBL	P78540	7.30 ~50.1 nM	445.2 Da LogP 3.06 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1`
NNH ChEMBL	P78540	7.29 ~51.3 nM	176.2 Da LogP -1.71 TPSA 131.5	1 viol.	✓ Clean	`[H]/N=C(/NCC[C@@H](C(=O)O)N)\NO`
CHEMBL2326090 ChEMBL	P78540	7.17 ~67.6 nM	300.2 Da LogP 0.55 TPSA 93.0	✓ Ro5	✓ Clean	`CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O`
CHEMBL2418999 ChEMBL	P78540	7.16 ~69.2 nM	444.3 Da LogP 2.78 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc…`
CHEMBL2418828 ChEMBL	P78540	7.07 ~85.1 nM	284.2 Da LogP -0.06 TPSA 115.8	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2`
CHEMBL539140 ChEMBL	P78540	7.05 ~89.1 nM	162.0 Da LogP 0.80 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)/C=C/Cc1ccccc1`
CHEMBL4793482 ChEMBL	P78540	7.00 ~100.0 nM	312.2 Da LogP 0.53 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN1CCCCC1`
CHEMBL5171566 ChEMBL	P78540	7.00 ~100.0 nM	357.3 Da LogP -0.46 TPSA 158.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[…`
CHEMBL5853762 ChEMBL	P78540	6.82 ~151.4 nM	258.1 Da LogP -0.62 TPSA 93.0	✓ Ro5	✓ Clean	`CN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL2326087 ChEMBL	P78540	6.72 ~190.5 nM	260.1 Da LogP -0.20 TPSA 115.8	✓ Ro5	✓ Clean	`CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5955172 ChEMBL	P78540	6.72 ~190.5 nM	273.1 Da LogP -1.64 TPSA 127.8	1 viol.	✓ Clean	`NCCN[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5170454 ChEMBL	P78540	6.70 ~199.5 nM	375.3 Da LogP -0.76 TPSA 158.9	1 viol.	✓ Clean	`CSCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@…`
CHEMBL5192755 ChEMBL	P78540	6.70 ~199.5 nM	343.2 Da LogP -0.85 TPSA 158.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C…`
CHEMBL6012295 ChEMBL	P78540	6.70 ~199.5 nM	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(…`
CHEMBL2418993 ChEMBL	P78540	6.64 ~229.1 nM	328.3 Da LogP 1.17 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1`
CHEMBL2418994 ChEMBL	P78540	6.64 ~229.1 nM	348.3 Da LogP 1.32 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1`
CHEMBL6014233 ChEMBL	P78540	6.64 ~229.1 nM	317.2 Da LogP -2.75 TPSA 165.1	1 viol.	✓ Clean	`N[C@@H](CO)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL2418995 ChEMBL	P78540	6.62 ~239.9 nM	382.7 Da LogP 1.98 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2)CC1`
CHEMBL5921659 ChEMBL	P78540	6.58 ~263.0 nM	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O…`
CHEMBL2326085 ChEMBL	P78540	6.57 ~269.2 nM	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5774581 ChEMBL	P78540	6.55 ~281.8 nM	311.2 Da LogP -0.61 TPSA 113.7	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@]2(CCCCB(O)OC2=O…`
CHEMBL2418996 ChEMBL	P78540	6.54 ~288.4 nM	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1`
CHEMBL5275544 ChEMBL	P78540	6.54 ~288.4 nM	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c…`
CHEMBL4218271 ChEMBL	P78540	6.53 ~295.1 nM	287.1 Da LogP -2.17 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL5276302 ChEMBL	P78540	6.53 ~295.1 nM	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1`
CHEMBL5723330 ChEMBL	P78540	6.53 ~295.1 nM	360.0 Da LogP -1.33 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL2326095 ChEMBL	P78540	6.51 ~309.0 nM	272.2 Da LogP -0.10 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O`
CHEMBL5741687 ChEMBL	P78540	6.51 ~309.0 nM	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(…`
CHEMBL5871359 ChEMBL	P78540	6.51 ~309.0 nM	315.2 Da LogP -1.33 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O…`
CHEMBL2326086 ChEMBL	P78540	6.50 ~316.2 nM	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL2418997 ChEMBL	P78540	6.48 ~331.1 nM	431.2 Da LogP 2.67 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1`
CHEMBL4746323 ChEMBL	P78540	6.48 ~331.1 nM	329.2 Da LogP -1.09 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=…`
CHEMBL2326097 ChEMBL	P78540	6.47 ~338.8 nM	316.2 Da LogP -0.09 TPSA 116.3	✓ Ro5	✓ Clean	`COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5887697 ChEMBL	P78540	6.42 ~380.2 nM	331.2 Da LogP -2.10 TPSA 154.1	1 viol.	✓ Clean	`COC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL2326084 ChEMBL	P78540	6.41 ~389.0 nM	290.2 Da LogP -0.88 TPSA 127.3	✓ Ro5	✓ Clean	`CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL2326093 ChEMBL	P78540	6.38 ~416.9 nM	302.2 Da LogP -0.74 TPSA 127.3	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O`
CHEMBL4749434 ChEMBL	P78540	6.30 ~501.2 nM	301.2 Da LogP -1.78 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O…`
CHEMBL4750602 ChEMBL	P78540	6.30 ~501.2 nM	367.2 Da LogP -1.84 TPSA 178.8	1 viol.	✓ Clean	`C[C@@H]1N(C(=O)[C@@H](N)Cc2c[nH]cn2)C[C@@H](CCB…`
CHEMBL4755855 ChEMBL	P78540	6.30 ~501.2 nM	287.1 Da LogP -2.17 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O…`
CHEMBL2326089 ChEMBL	P78540	6.29 ~512.9 nM	286.2 Da LogP 0.29 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O`
CHEMBL4743587 ChEMBL	P78540	6.28 ~524.8 nM	345.2 Da LogP -1.97 TPSA 165.1	1 viol.	✓ Clean	`CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(…`
CHEMBL2326099 ChEMBL	P78540	6.26 ~549.5 nM	320.2 Da LogP 0.82 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O`
CHEMBL5963400 ChEMBL	P78540	6.25 ~562.3 nM	301.2 Da LogP -1.72 TPSA 144.9	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)…`
CHEMBL2326096 ChEMBL	P78540	6.22 ~602.6 nM	302.2 Da LogP -0.88 TPSA 127.3	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O`
CHEMBL2348486 ChEMBL	P78540	6.21 ~616.6 nM	272.2 Da LogP -0.10 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(CCN1CCCC1)C(=O)O`
CHEMBL4440992 ChEMBL	P78540	6.20 ~631.0 nM	215.1 Da LogP -0.18 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O`
CHEMBL4553794 ChEMBL	P78540	6.20 ~631.0 nM	216.0 Da LogP -1.76 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O`
CHEMBL4573202 ChEMBL	P78540	6.20 ~631.0 nM	310.2 Da LogP -1.11 TPSA 124.8	✓ Ro5	✓ Clean	`Cn1ccnc1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5741116 ChEMBL	P78540	6.20 ~631.0 nM	296.1 Da LogP -1.12 TPSA 135.7	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(Cc2c[nH]cn2)C[C@@H]1CCCB(O)O`
CHEMBL5743998 ChEMBL	P78540	6.20 ~631.0 nM	313.2 Da LogP -1.77 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)C2CCCN2)C[C@@H]1CCCB(O)O`
CHEMBL5748082 ChEMBL	P78540	6.20 ~631.0 nM	368.6 Da LogP 0.38 TPSA 124.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1CC…`
CHEMBL5751054 ChEMBL	P78540	6.20 ~631.0 nM	313.2 Da LogP -1.05 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCNC2)C[C@@H]1CCCB(O)O`
CHEMBL5813246 ChEMBL	P78540	6.20 ~631.0 nM	287.1 Da LogP -2.11 TPSA 144.9	1 viol.	✓ Clean	`NCC(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5819053 ChEMBL	P78540	6.20 ~631.0 nM	338.1 Da LogP -0.07 TPSA 124.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB…`
CHEMBL5836988 ChEMBL	P78540	6.20 ~631.0 nM	353.2 Da LogP 0.32 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCC…`
CHEMBL5863488 ChEMBL	P78540	6.20 ~631.0 nM	315.2 Da LogP -0.70 TPSA 110.3	✓ Ro5	✓ Clean	`CCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5869739 ChEMBL	P78540	6.20 ~631.0 nM	368.7 Da LogP 1.24 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCCc2ccc(Cl)cc2)C[C@@H]1CCCB(…`
CHEMBL5875670 ChEMBL	P78540	6.20 ~631.0 nM	230.1 Da LogP -1.50 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O`
CHEMBL5890073 ChEMBL	P78540	6.20 ~631.0 nM	246.1 Da LogP -0.45 TPSA 122.0	✓ Ro5	✓ Clean	`CC(OO)[C@]1(N)C[C@@H](N)C[C@@H]1CCCB(O)O`
CHEMBL5902643 ChEMBL	P78540	6.20 ~631.0 nM	350.2 Da LogP -0.20 TPSA 133.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C…`
CHEMBL5929479 ChEMBL	P78540	6.20 ~631.0 nM	375.2 Da LogP -0.81 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)C2Cc3ccccc3CN2)C[C@@H]1C…`
CHEMBL5929671 ChEMBL	P78540	6.20 ~631.0 nM	369.6 Da LogP 0.84 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1CC…`
CHEMBL5936717 ChEMBL	P78540	6.20 ~631.0 nM	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C2CCCNC2)C[C@@H]1CCCB(O)O`
CHEMBL5956917 ChEMBL	P78540	6.20 ~631.0 nM	327.2 Da LogP -0.56 TPSA 110.3	✓ Ro5	✓ Clean	`CN1CCCCC1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL6009962 ChEMBL	P78540	6.20 ~631.0 nM	327.2 Da LogP -0.56 TPSA 110.3	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCN2CCCCC2)C[C@@H]1CCCB(O)O`
CHEMBL6012461 ChEMBL	P78540	6.20 ~631.0 nM	357.2 Da LogP 0.70 TPSA 119.9	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(Cc2ccnc3ccccc23)C[C@@H]1CCCB(…`
CHEMBL6035831 ChEMBL	P78540	6.20 ~631.0 nM	293.1 Da LogP -0.45 TPSA 119.9	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(c2cccnc2)C[C@@H]1CCCB(O)O`
CHEMBL6039146 ChEMBL	P78540	6.20 ~631.0 nM	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C2CCNCC2)C[C@@H]1CCCB(O)O`
CHEMBL6057874 ChEMBL	P78540	6.20 ~631.0 nM	230.1 Da LogP -1.37 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CCNC[C@@H]1CCCB(O)O`
CHEMBL6058456 ChEMBL	P78540	6.20 ~631.0 nM	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCN2)C[C@@H]1CCCB(O)O`
CHEMBL2418992 ChEMBL	P78540	6.19 ~645.7 nM	258.1 Da LogP -0.59 TPSA 115.8	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCNCC1`
CHEMBL5990198 ChEMBL	P78540	6.17 ~676.1 nM	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@](C)(N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C…`
CHEMBL5822048 ChEMBL	P78540	6.07 ~851.1 nM	327.2 Da LogP -1.32 TPSA 130.9	1 viol.	✓ Clean	`O=C(N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1)[C@@H]1…`
CHEMBL2348488 ChEMBL	P78540	6.03 ~933.3 nM	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O`
CHEMBL2348487 ChEMBL	P78540	6.01 ~977.2 nM	302.2 Da LogP -0.74 TPSA 127.3	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O`
CHEMBL5744965 ChEMBL	P78540	6.00 ~1.0 µM	349.2 Da LogP -0.26 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCNCc2ccccc2)C[C@@H]1CCCB(O)O`
CHEMBL5749833 ChEMBL	P78540	6.00 ~1.0 µM	395.7 Da LogP 0.32 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2Cc3cc(Cl)ccc3CN2)C[C@@H]1C…`
CHEMBL5801265 ChEMBL	P78540	6.00 ~1.0 µM	349.2 Da LogP -0.48 TPSA 133.0	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL5806072 ChEMBL	P78540	6.00 ~1.0 µM	334.2 Da LogP 0.59 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCCc2ccccc2)C[C@@H]1CCCB(O)O`
CHEMBL5837269 ChEMBL	P78540	6.00 ~1.0 µM	395.7 Da LogP 0.32 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2Cc3ccc(Cl)cc3CN2)C[C@@H]1C…`
CHEMBL5847950 ChEMBL	P78540	6.00 ~1.0 µM	313.2 Da LogP -0.90 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCCN2)C[C@@H]1CCCB(O)O`
CHEMBL5850215 ChEMBL	P78540	6.00 ~1.0 µM	259.1 Da LogP -2.09 TPSA 133.0	✓ Ro5	✓ Clean	`NCCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5899394 ChEMBL	P78540	6.00 ~1.0 µM	361.3 Da LogP -0.33 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C[C@@H]2Cc3ccccc3CN2)C[C@@H]1…`

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
ZINC1685531 ZINC	1.000	200.4 Da LogP 2.80 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCN`
ZINC34273707 ZINC	1.000	256.5 Da LogP 4.37 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCCCN`
ZINC5178646 ZINC	1.000	228.4 Da LogP 3.59 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCN`
ZINC203700186 ZINC	0.810	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)…`
ZINC203700193 ZINC	0.810	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)C…`
ZINC3055005 ZINC	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007 ZINC	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010 ZINC	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555366 ZINC	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1555367 ZINC	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555369 ZINC	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720127 ZINC	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1720128 ZINC	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720130 ZINC	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC5113207 ZINC	0.667	217.3 Da LogP -0.10 TPSA 101.4	✓ Ro5	✓ Clean	`NCCCCNCCCC[C@H](N)C(=O)O`
ZINC27644247 ZINC	0.618	230.3 Da LogP 0.09 TPSA 111.2	✓ Ro5	✓ Clean	`CCCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC1545440 ZINC	0.615	213.4 Da LogP 4.65 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCN`
ZINC2385445 ZINC	0.615	201.4 Da LogP 2.84 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCO`
ZINC34196183 ZINC	0.615	229.4 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCO`
ZINC38585283 ZINC	0.615	203.4 Da LogP 3.39 TPSA 26.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCS`
ZINC196899382 ZINC	0.588	228.2 Da LogP -0.14 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O`
ZINC4155291 ZINC	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@H](N)C(=O)O`
ZINC4155299 ZINC	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O`
ZINC1570993 ZINC	0.577	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](N)C(=O)O`
ZINC1570999 ZINC	0.577	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](N)C(=O)O`
ZINC1620974 ZINC	0.577	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](N)C(=O)O`
ZINC1742220 ZINC	0.577	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](N)C(=O)O`
ZINC2035155 ZINC	0.577	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](N)C(=O)O`
ZINC2035157 ZINC	0.577	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](N)C(=O)O`
ZINC2037129 ZINC	0.577	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC2106542 ZINC	0.577	245.3 Da LogP 1.99 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCCCCC(=O)O)C(=O)O`
ZINC2106543 ZINC	0.577	245.3 Da LogP 1.99 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCCCCCC(=O)O)C(=O)O`
ZINC2108713 ZINC	0.577	217.3 Da LogP 1.21 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCCC(=O)O)C(=O)O`
ZINC2108714 ZINC	0.577	217.3 Da LogP 1.21 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCCCC(=O)O)C(=O)O`
ZINC43531622 ZINC	0.577	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@H](N)C(=O)O`
ZINC43531626 ZINC	0.577	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC5113209 ZINC	0.577	275.3 Da LogP -0.26 TPSA 138.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC8437446 ZINC	0.577	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC1529718 ZINC	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@H](N)C(=O)O`
ZINC1546170 ZINC	0.571	216.3 Da LogP -0.30 TPSA 111.2	✓ Ro5	✓ Clean	`CCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC1598087 ZINC	0.571	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC2560273 ZINC	0.571	202.3 Da LogP -0.69 TPSA 111.2	✓ Ro5	✓ Clean	`CCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC4543782 ZINC	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@@H](N)C(=O)O`
ZINC7997269 ZINC	0.571	205.3 Da LogP 0.07 TPSA 99.2	✓ Ro5	✓ Clean	`CSC(=N)NCCC[C@@H](N)C(=O)O`
ZINC144076260 ZINC	0.559	232.2 Da LogP -0.84 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC(=O)O)C(=O)O`
ZINC218922593 ZINC	0.559	204.2 Da LogP -1.32 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CO)C(=O)O`
ZINC2516116 ZINC	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC4545887 ZINC	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC4545888 ZINC	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC50027904 ZINC	0.559	261.3 Da LogP -1.51 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)C[C@H](N)C(=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.