Protein target profile

KP13_01605

Protease 2

Genome: KpKP13 Gene: ptrB AHE43872.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A060VSQ4

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Length 675

Pocket druggability 0.163

Direct ligand evidence 0 154 total records

Functional annotation 1 EC 3 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.68. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 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 (%): 27.022 Lower values reduce human off-target concern.
Human E-value: 7.06e-48
Gut microbiome similarity: 2.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 42.127 Higher values support similarity to known essential genes.
DEG E-value: 2.6700000000000002e-117 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Unknown

Structure confidence

ColabFold pLDDT: 96.63 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 0.163

Structure A0A060VSQ4

Pocket Pocket 46

P2Rank 0.678

Structure A0A060VSQ4

Pocket Pocket 1

ColabFold model

FPocket 0.651 · Pocket 1

P2Rank 0.661 · 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 A0A060VSQ4

Chemistry

ChEMBL CHEMBL189620 ChEMBL CHEMBL97152 ChEMBL CHEMBL95698 ChEMBL CHEMBL318284 ChEMBL CHEMBL318630 ChEMBL ZPR ChEMBL CHEMBL302654 ChEMBL CHEMBL65284 ChEMBL CHEMBL99305 ChEMBL CHEMBL291393 ChEMBL CHEMBL22766 ChEMBL CHEMBL63745 ChEMBL CHEMBL2333024 ChEMBL CHEMBL289651 ChEMBL CHEMBL65338 ChEMBL CHEMBL62580 ChEMBL CHEMBL4464623 ChEMBL CHEMBL1086968 ChEMBL CHEMBL217802 ChEMBL CHEMBL1243373 ChEMBL CHEMBL2333023 ChEMBL CHEMBL217244 ChEMBL CHEMBL304644 ChEMBL CHEMBL387444 ChEMBL CHEMBL387050 ChEMBL CHEMBL1079410 ChEMBL CHEMBL476508 ChEMBL CHEMBL65109 ChEMBL CHEMBL4451993 ChEMBL CHEMBL476950 ChEMBL CHEMBL66257 ChEMBL CHEMBL443836 ChEMBL CHEMBL216410 ChEMBL CHEMBL2333025 ChEMBL CHEMBL308073 ChEMBL CHEMBL63045 ChEMBL CHEMBL2024671 ChEMBL CHEMBL273161 ChEMBL CHEMBL66258 ChEMBL CHEMBL335796 ChEMBL CHEMBL477998 ChEMBL CHEMBL385419 ChEMBL CHEMBL100213 ChEMBL CHEMBL478199 ChEMBL CHEMBL64240 ChEMBL CHEMBL139862 ChEMBL CHEMBL5723333 ChEMBL CHEMBL62960 ChEMBL CHEMBL3233847 ChEMBL CHEMBL216376 ChEMBL CHEMBL422281 ChEMBL CHEMBL269822 ChEMBL CHEMBL262241 ChEMBL CHEMBL342718 ChEMBL CHEMBL515786 ChEMBL CHEMBL478844 ChEMBL CHEMBL1079579 ChEMBL CHEMBL5282548 ChEMBL CHEMBL138674 ChEMBL CHEMBL478843 ChEMBL CHEMBL516746 ChEMBL CHEMBL518279 ChEMBL CHEMBL63133 ChEMBL CHEMBL217753 ChEMBL CHEMBL423002 ChEMBL CHEMBL1173095 ChEMBL CHEMBL312332 ChEMBL CHEMBL476949 ChEMBL CHEMBL477776 ChEMBL CHEMBL478446 ChEMBL CHEMBL477338 ChEMBL CHEMBL311364 ChEMBL CHEMBL478610 ChEMBL CHEMBL515168 ChEMBL CHEMBL79002 ChEMBL CHEMBL136325 ChEMBL CHEMBL303066 ChEMBL CHEMBL99237 ChEMBL CHEMBL63994 ChEMBL CHEMBL209940 ChEMBL CHEMBL478609 ChEMBL CHEMBL63537 ChEMBL CHEMBL516744 ChEMBL CHEMBL292302 ChEMBL CHEMBL476943 ChEMBL CHEMBL78935 ChEMBL CHEMBL217754 ChEMBL CHEMBL477775 ChEMBL CHEMBL341749 ChEMBL CHEMBL514397 ChEMBL CHEMBL2333022 ChEMBL CHEMBL416866 ChEMBL CHEMBL477337 ChEMBL CHEMBL2159745 ChEMBL CHEMBL514385 ChEMBL CHEMBL65373 ChEMBL CHEMBL67279 ChEMBL CHEMBL23089 ChEMBL CHEMBL2332622 ChEMBL CHEMBL217056

Sequence

Primary amino-acid sequence viewer.

MTLHGDTRIDNYYWLRDDERARPDVLEYLHAENAYGKQVMDSQLSLQERLLKEIIDRIPQREVSAPYSKNGFRYRQVYEPGCEYAIYQRQSVLKEEWDEWEILLDANQRAAKSEFYTLGGLGIAPNNQLMAVAEDYLSRRQYGLRFCDLSNGEWYPEILENVTSGFAWSNDSRFVWYVRKHPTTLLPYQVWRHTVGTPAQSDALVYEEKDETFYVSVHKTTSQQFVVIYLSSATTSEVLLLNAELPDAEPVCFLPRRKDHEYSLDHYQHAFYLRSNREGKNFGLYRTVLRDEEQWTTLIPPRHDVMLEGFTLFTDWLVVEERQRGLTSLRQINRKTREVVGIAFDDPAYVTWLAYNPEPETSRLRYGYSSMTTPDTLFELDMDTGERRVIKQQEVKGLDTSCYQSEHLWVTARDGVEVPVSLVYHREHFRKGSNPLLVYGYGSYGESIDADFSASRLSLLNRGFVYAIAHVRGGGELGQQWYEDGKFLCKKNTFNDYLDVCDALLAQGYGDPRLCYGMGGSAGGMLMGVAVNERPELFHGVIAQVPFVDVVTTMLDETIPLTTGEFEEWGNPQDETYYHYMKSYSPYDGVRAQAYPHMLVTTGLHDSQVQYWEPAKWVAKLRELKTDDNLLLLCTDMDSGHGGKSGRFKSYEGVALEYAFFIALAQGTLPGKAAV

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

3.4.21.83

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
351	661	FunFam	G3DSA:3.40.50.1820:FF:000005	Prolyl endopeptidase
3	663	PANTHER	PTHR11757	PROTEASE FAMILY S9A OLIGOPEPTIDASE
403	644	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
403	644	InterPro	IPR029058	Alpha/Beta hydrolase fold
452	664	Pfam	PF00326	Prolyl oligopeptidase family
452	664	InterPro	IPR001375	Peptidase S9, prolyl oligopeptidase, catalytic domain
10	662	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
10	662	InterPro	IPR029058	Alpha/Beta hydrolase fold
435	453	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
435	453	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
595	617	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
595	617	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
461	485	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
461	485	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
489	508	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
489	508	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
519	539	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
519	539	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
577	592	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
577	592	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
1	396	SUPERFAMILY	SSF50993	Peptidase/esterase 'gauge' domain
2	393	Pfam	PF02897	Prolyl oligopeptidase, N-terminal beta-propeller domain
2	393	InterPro	IPR023302	Peptidase S9A, N-terminal domain
61	394	Gene3D	G3DSA:2.130.10.120	-

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.678

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Surrounding area

Site 2 P2Rank #2

0.535

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Surrounding area

Site 3 P2Rank #3

0.407

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Surrounding area

Site 4 P2Rank #4

0.356

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Surrounding area

Site 5 P2Rank #5

0.287

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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

0.661

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Surrounding area

Site 2 P2Rank #2

0.545

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Surrounding area

Site 3 P2Rank #3

0.31

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Surrounding area

Site 4 P2Rank #4

0.286

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Surrounding area

Site 5 P2Rank #5

0.282

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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_A0A060VSQ4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01605	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.

154 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 104 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

15P PDB via homolog 1529.8 Da · LogP 0.17 · TPSA 334.1 Open detail RCSB PDB

552 PDB via homolog Detail RCSB PDB

BKO PDB via homolog Detail RCSB PDB

SPM PDB via homolog Detail RCSB PDB

CHEMBL189620 ChEMBL via homolog · pchembl 10.70 (~0.0 nM) Detail ChEMBL

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
15P RCSB PDB	3IUR	Q9X6R4	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
552 RCSB PDB	3DDU	P48147	389.8 Da LogP 2.81 TPSA 64.4	✓ Ro5	✓ Clean	`c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC…`
BKO RCSB PDB	6JCI	A0A1X9T5X9	466.6 Da LogP 3.51 TPSA 70.1	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4…`
SPM RCSB PDB	7NE5	B3VI58	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`

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
CHEMBL189620 ChEMBL	P48147	10.70 ~0.0 nM	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL97152 ChEMBL	P48147	9.68 ~0.2 nM	473.5 Da LogP 4.32 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1…`
CHEMBL95698 ChEMBL	P48147	9.59 ~0.3 nM	413.5 Da LogP 3.12 TPSA 79.8	✓ Ro5	✓ Clean	`O=C(c1ccsn1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1`
CHEMBL318284 ChEMBL	P48147	9.55 ~0.3 nM	517.6 Da LogP 4.37 TPSA 102.2	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
CHEMBL318630 ChEMBL	P48147	9.47 ~0.3 nM	529.6 Da LogP 4.58 TPSA 92.9	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
ZPR ChEMBL	P48147	9.40 ~0.4 nM	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O`
CHEMBL302654 ChEMBL	P48147	9.38 ~0.4 nM	354.5 Da LogP 1.97 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL65284 ChEMBL	P48147	9.35 ~0.4 nM	368.5 Da LogP 2.36 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL99305 ChEMBL	P48147	9.35 ~0.4 nM	469.6 Da LogP 3.19 TPSA 93.0	✓ Ro5	✓ Clean	`C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC…`
CHEMBL291393 ChEMBL	P48147	9.34 ~0.5 nM	386.5 Da LogP 2.27 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc…`
CHEMBL22766 ChEMBL	P48147	9.30 ~0.5 nM	366.5 Da LogP 1.80 TPSA 66.9	✓ Ro5	✓ Clean	`O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1`
CHEMBL63745 ChEMBL	P48147	9.28 ~0.5 nM	365.5 Da LogP 2.69 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL2333024 ChEMBL	P48147	9.14 ~0.7 nM	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL289651 ChEMBL	P48147	9.01 ~1.0 nM	314.4 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL65338 ChEMBL	P48147	9.00 ~1.0 nM	372.5 Da LogP 1.88 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2cccc…`
CHEMBL62580 ChEMBL	P48147	8.92 ~1.2 nM	351.5 Da LogP 2.30 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL4464623 ChEMBL	P48147	8.89 ~1.3 nM	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL1086968 ChEMBL	P48147	8.82 ~1.5 nM	384.5 Da LogP 3.48 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C…`
CHEMBL217802 ChEMBL	P48147	8.77 ~1.7 nM	275.1 Da LogP 0.65 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL1243373 ChEMBL	P48147	8.74 ~1.8 nM	326.2 Da LogP 0.57 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12`
CHEMBL2333023 ChEMBL	P48147	8.74 ~1.8 nM	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1`
CHEMBL217244 ChEMBL	P48147	8.64 ~2.3 nM	268.1 Da LogP -0.70 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1`
CHEMBL304644 ChEMBL	P48147	8.64 ~2.3 nM	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL387444 ChEMBL	P48147	8.57 ~2.7 nM	282.1 Da LogP -0.31 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1`
CHEMBL387050 ChEMBL	P48147	8.55 ~2.8 nM	288.1 Da LogP -0.35 TPSA 81.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL1079410 ChEMBL	P48147	8.52 ~3.0 nM	301.3 Da LogP 1.82 TPSA 82.4	✓ Ro5	✓ Clean	`C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N`
CHEMBL476508 ChEMBL	P48147	8.52 ~3.0 nM	412.5 Da LogP 2.92 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL65109 ChEMBL	P48147	8.47 ~3.4 nM	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL4451993 ChEMBL	P48147	8.46 ~3.5 nM	348.4 Da LogP 2.65 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2`
CHEMBL476950 ChEMBL	P48147	8.40 ~4.0 nM	514.6 Da LogP 3.65 TPSA 85.7	1 viol.	✓ Clean	`O=C([C@@H]1CCc2c(S(=O)(=O)c3ccccc3)cc(OCc3cc(F)…`
CHEMBL66257 ChEMBL	P48147	8.40 ~4.0 nM	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL443836 ChEMBL	P48147	8.36 ~4.4 nM	345.0 Da LogP 0.73 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl`
CHEMBL216410 ChEMBL	P48147	8.35 ~4.5 nM	242.1 Da LogP -1.24 TPSA 89.9	✓ Ro5	✓ Clean	`CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O`
CHEMBL2333025 ChEMBL	P48147	8.30 ~5.0 nM	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1`
CHEMBL308073 ChEMBL	P48147	8.30 ~5.0 nM	450.5 Da LogP 5.28 TPSA 40.6	1 viol.	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccc…`
CHEMBL63045 ChEMBL	P48147	8.27 ~5.4 nM	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL2024671 ChEMBL	P48147	8.22 ~6.0 nM	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL273161 ChEMBL	P48147	8.22 ~6.0 nM	519.6 Da LogP 3.71 TPSA 97.7	1 viol.	✓ Clean	`O=C(C1=NOC(COCc2ccccc2)C1)[C@@H]1CCCN1C(=O)[C@@…`
CHEMBL66258 ChEMBL	P48147	8.19 ~6.5 nM	362.5 Da LogP 2.23 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL335796 ChEMBL	P48147	8.15 ~7.1 nM	376.5 Da LogP 3.59 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL477998 ChEMBL	P48147	8.15 ~7.1 nM	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL385419 ChEMBL	P48147	8.13 ~7.4 nM	290.1 Da LogP -0.24 TPSA 81.1	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1`
CHEMBL100213 ChEMBL	P48147	8.12 ~7.6 nM	422.4 Da LogP 2.52 TPSA 116.7	✓ Ro5	✓ Clean	`N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)…`
CHEMBL478199 ChEMBL	P48147	8.10 ~7.9 nM	432.9 Da LogP 3.53 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(Cl)c2)c(=O)n2c1CC[C@H]2C…`
CHEMBL64240 ChEMBL	P48147	8.06 ~8.7 nM	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL139862 ChEMBL	P48147	8.05 ~8.9 nM	368.5 Da LogP 3.78 TPSA 40.6	✓ Ro5	✓ Clean	`CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1`
CHEMBL5723333 ChEMBL	P48147	8.00 ~10.0 nM	296.4 Da LogP 1.58 TPSA 66.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O`
CHEMBL62960 ChEMBL	P48147	8.00 ~10.0 nM	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL3233847 ChEMBL	P48147	7.95 ~11.2 nM	327.1 Da LogP -0.03 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12`
CHEMBL216376 ChEMBL	P48147	7.89 ~12.9 nM	256.1 Da LogP -0.90 TPSA 81.1	✓ Ro5	✓ Clean	`CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL422281 ChEMBL	P48147	7.85 ~14.1 nM	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
CHEMBL269822 ChEMBL	P48147	7.80 ~15.8 nM	385.5 Da LogP 2.91 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1cc…`
CHEMBL262241 ChEMBL	P48147	7.77 ~17.0 nM	326.4 Da LogP 2.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL342718 ChEMBL	P48147	7.77 ~17.0 nM	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1…`
CHEMBL515786 ChEMBL	P48147	7.77 ~17.0 nM	389.9 Da LogP 3.36 TPSA 54.3	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(NCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL478844 ChEMBL	P48147	7.75 ~17.8 nM	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)c(F)c3)c(=O)n21)N1…`
CHEMBL1079579 ChEMBL	P48147	7.70 ~20.0 nM	287.3 Da LogP 1.43 TPSA 82.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL5282548 ChEMBL	P48147	7.70 ~20.0 nM	290.3 Da LogP 1.10 TPSA 75.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL138674 ChEMBL	P48147	7.68 ~20.9 nM	477.6 Da LogP 4.05 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)O…`
CHEMBL478843 ChEMBL	P48147	7.66 ~21.9 nM	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)cc(F)c3)c(=O)n21)N1…`
CHEMBL516746 ChEMBL	P48147	7.66 ~21.9 nM	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2cc(F)cc(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL518279 ChEMBL	P48147	7.66 ~21.9 nM	356.4 Da LogP 2.68 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3)c(=O)n21)N1CCC…`
CHEMBL63133 ChEMBL	P48147	7.62 ~24.0 nM	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCS…`
CHEMBL217753 ChEMBL	P48147	7.60 ~25.1 nM	276.1 Da LogP -0.58 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL423002 ChEMBL	P48147	7.60 ~25.1 nM	356.5 Da LogP 2.71 TPSA 57.7	✓ Ro5	✓ Clean	`CC(=O)CCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1`
CHEMBL1173095 ChEMBL	P48147	7.58 ~26.3 nM	344.4 Da LogP 2.37 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
CHEMBL312332 ChEMBL	P48147	7.57 ~26.9 nM	340.5 Da LogP 3.01 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(C2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL476949 ChEMBL	P48147	7.55 ~28.2 nM	449.3 Da LogP 4.05 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2…`
CHEMBL477776 ChEMBL	P48147	7.55 ~28.2 nM	448.4 Da LogP 3.76 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(C(F)(F)F)cc2)c(=O)n2c1CC[C@H…`
CHEMBL478446 ChEMBL	P48147	7.52 ~30.2 nM	407.3 Da LogP 3.84 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3cccc(Cl)c3)c(=O)n21)…`
CHEMBL477338 ChEMBL	P48147	7.51 ~30.9 nM	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3F)c(=O)n21)N1CC…`
CHEMBL311364 ChEMBL	P48147	7.50 ~31.6 nM	268.4 Da LogP 2.01 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC1`
CHEMBL478610 ChEMBL	P48147	7.47 ~33.9 nM	441.7 Da LogP 4.50 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(Cl)c(Cl)c3)c(=O)…`
CHEMBL515168 ChEMBL	P48147	7.47 ~33.9 nM	406.4 Da LogP 3.56 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)c(=O)n2…`
CHEMBL79002 ChEMBL	P48147	7.47 ~33.9 nM	368.5 Da LogP 3.79 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCc1ccccc1…`
CHEMBL136325 ChEMBL	P48147	7.44 ~36.3 nM	463.6 Da LogP 3.66 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OC…`
CHEMBL303066 ChEMBL	P48147	7.44 ~36.3 nM	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL99237 ChEMBL	P48147	7.44 ~36.3 nM	397.4 Da LogP 2.65 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1ccon1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)O…`
CHEMBL63994 ChEMBL	P48147	7.42 ~38.0 nM	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCC…`
CHEMBL209940 ChEMBL	P48147	7.40 ~39.8 nM	358.8 Da LogP 2.23 TPSA 89.2	✓ Ro5	✓ Clean	`N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N…`
CHEMBL478609 ChEMBL	P48147	7.40 ~39.8 nM	390.8 Da LogP 3.33 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL63537 ChEMBL	P48147	7.40 ~39.8 nM	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL516744 ChEMBL	P48147	7.37 ~42.7 nM	425.3 Da LogP 3.98 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(Cl)c3)c(=O)n…`
CHEMBL292302 ChEMBL	P48147	7.32 ~47.9 nM	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL476943 ChEMBL	P48147	7.32 ~47.9 nM	414.9 Da LogP 3.39 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL78935 ChEMBL	P48147	7.30 ~50.1 nM	354.5 Da LogP 3.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL217754 ChEMBL	P48147	7.28 ~52.5 nM	228.1 Da LogP -1.53 TPSA 81.1	✓ Ro5	✓ Clean	`CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL477775 ChEMBL	P48147	7.28 ~52.5 nM	398.4 Da LogP 2.88 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)…`
CHEMBL341749 ChEMBL	P48147	7.26 ~55.0 nM	443.6 Da LogP 3.65 TPSA 79.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O…`
CHEMBL514397 ChEMBL	P48147	7.26 ~55.0 nM	408.8 Da LogP 3.47 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(F)c3)c(=O)n2…`
CHEMBL2333022 ChEMBL	P48147	7.24 ~57.5 nM	403.2 Da LogP 1.71 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(N[C@@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1)c1cc…`
CHEMBL416866 ChEMBL	P48147	7.22 ~60.3 nM	372.5 Da LogP 3.10 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL477337 ChEMBL	P48147	7.22 ~60.3 nM	394.5 Da LogP 3.83 TPSA 51.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(COc2ccc3n(c2=O)[C@H](C(=O)N2CCCC2…`
CHEMBL2159745 ChEMBL	P48147	7.19 ~64.6 nM	333.4 Da LogP 2.74 TPSA 73.2	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1`
CHEMBL514385 ChEMBL	P48147	7.19 ~64.6 nM	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)ccc3F)c(=O)n21)N1CC…`
CHEMBL65373 ChEMBL	P48147	7.16 ~69.2 nM	324.4 Da LogP 2.63 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1=Cc2ccccc2C1)N1CCCC1`
CHEMBL67279 ChEMBL	P48147	7.14 ~72.4 nM	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL23089 ChEMBL	P48147	7.07 ~85.1 nM	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
CHEMBL2332622 ChEMBL	P48147	7.02 ~95.5 nM	355.2 Da LogP 0.75 TPSA 102.8	✓ Ro5	✓ Clean	`CC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B…`
CHEMBL217056 ChEMBL	P48147	7.00 ~100.0 nM	297.1 Da LogP -2.27 TPSA 110.2	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1`

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
ZINC13837024 ZINC	1.000	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
ZINC14171801 ZINC	1.000	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N…`
ZINC14171803 ZINC	1.000	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1…`
ZINC1532734 ZINC	1.000	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC213066754 ZINC	1.000	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3803443 ZINC	1.000	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC3825778 ZINC	1.000	384.5 Da LogP 3.48 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C…`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC27564039 ZINC	0.867	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742 ZINC	0.857	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC16124510 ZINC	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC2527696 ZINC	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC1598087 ZINC	0.800	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC14808384 ZINC	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC2577451 ZINC	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC1576171 ZINC	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccc…`
ZINC1576172 ZINC	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576173 ZINC	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576174 ZINC	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC13737609 ZINC	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
ZINC1492691 ZINC	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
ZINC224560733 ZINC	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1`
ZINC3777746 ZINC	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCC…`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC331767926 ZINC	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC331767927 ZINC	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC11622 ZINC	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC57064 ZINC	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC43763716 ZINC	0.714	360.4 Da LogP 1.95 TPSA 76.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cc…`
ZINC105333 ZINC	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC130672 ZINC	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC11620 ZINC	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC3803447 ZINC	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC399373 ZINC	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC399374 ZINC	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC5043107 ZINC	0.695	343.9 Da LogP 4.39 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1CCc2ccccc2C1`
ZINC96270298 ZINC	0.695	308.3 Da LogP 1.48 TPSA 86.1	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12`
ZINC151750845 ZINC	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC151750919 ZINC	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC238071356 ZINC	0.689	250.3 Da LogP -0.08 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)Cn1ccccc1=O`
ZINC7734938 ZINC	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21`
ZINC7734941 ZINC	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@H]21`

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.

KP13_01605

Target candidate with partial support; inspect missing evidence before prioritizing.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Chemistry

Sequence

Functional annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence