Protein target profile

KP13_01723

Lysophospholipase L2

Genome: KpKP13 Gene: AHE46973.1 pldB 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GGK6

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Length 330

Pocket druggability 0.989

Direct ligand evidence 0 157 total records

Functional annotation 1 EC 3 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 0.89). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.99. This is a computational pocket signal, not binding validation. 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: 2.1% 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: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 96.15 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 0.989

Structure A0A0H3GGK6

Pocket Pocket 12

P2Rank 0.889

Structure A0A0H3GGK6

Pocket Pocket 1

ColabFold model

FPocket 0.652 · Pocket 9

P2Rank 0.753 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 4744 genomes with a hit

Prevalence 2.1%

Cross-references

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

Sequence

UniProt A0A0H3GGK6

Chemistry

ChEMBL CHEMBL5785193 ChEMBL CHEMBL5283351 ChEMBL CHEMBL5569248 ChEMBL CHEMBL5074982 ChEMBL CHEMBL5832941 ChEMBL CHEMBL4749516 ChEMBL CHEMBL5618354 ChEMBL CHEMBL5282368 ChEMBL CHEMBL5892322 ChEMBL CHEMBL4759880 ChEMBL CHEMBL4785835 ChEMBL CHEMBL5080928 ChEMBL CHEMBL5618586 ChEMBL CHEMBL5996643 ChEMBL CHEMBL5793684 ChEMBL CHEMBL5575673 ChEMBL CHEMBL5618723 ChEMBL CHEMBL5620200 ChEMBL CHEMBL5620312 ChEMBL CHEMBL4745872 ChEMBL CHEMBL5280083 ChEMBL CHEMBL5619084 ChEMBL CHEMBL5941658 ChEMBL CHEMBL3787346 ChEMBL CHEMBL5901923 ChEMBL CHEMBL5747079 ChEMBL CHEMBL6030416 ChEMBL CHEMBL5751521 ChEMBL CHEMBL5783701 ChEMBL CHEMBL4749293 ChEMBL CHEMBL4756662 ChEMBL CHEMBL5977282 ChEMBL CHEMBL5992406 ChEMBL CHEMBL6025412 ChEMBL CHEMBL5766234 ChEMBL CHEMBL5809976 ChEMBL CHEMBL6043445 ChEMBL CHEMBL5989783 ChEMBL CHEMBL6017690 ChEMBL CHEMBL4059676 ChEMBL CHEMBL4097203 ChEMBL CHEMBL5938868 ChEMBL CHEMBL6067709 ChEMBL CHEMBL3785379 ChEMBL CHEMBL5089721 ChEMBL CHEMBL5766195 ChEMBL CHEMBL5268216 ChEMBL CHEMBL6029674 ChEMBL CHEMBL5806570 ChEMBL CHEMBL5890841 ChEMBL CHEMBL5087880 ChEMBL CHEMBL5092936 ChEMBL CHEMBL5562095 ChEMBL CHEMBL5856728 ChEMBL CHEMBL5852867 ChEMBL CHEMBL5948496 ChEMBL CHEMBL5982150 ChEMBL CHEMBL6040834 ChEMBL CHEMBL5748180 ChEMBL CHEMBL5924021 ChEMBL CHEMBL5819297 ChEMBL CHEMBL5959609 ChEMBL CHEMBL4077745 ChEMBL CHEMBL5998656 ChEMBL CHEMBL6059594 ChEMBL CHEMBL5903041 ChEMBL CHEMBL5090735 ChEMBL CHEMBL6061710 ChEMBL CHEMBL3087181 ChEMBL CHEMBL5073483 ChEMBL CHEMBL4875383 ChEMBL CHEMBL6034498 ChEMBL CHEMBL4078217 ChEMBL CHEMBL5807603 ChEMBL CHEMBL5971486 ChEMBL CHEMBL5974214 ChEMBL CHEMBL5897972 ChEMBL CHEMBL5953601 ChEMBL CHEMBL5759972 ChEMBL CHEMBL5869514 ChEMBL CHEMBL5423658 ChEMBL CHEMBL5563952 ChEMBL CHEMBL5567001 ChEMBL CHEMBL5075857 ChEMBL CHEMBL5910702 ChEMBL CHEMBL5929810 ChEMBL CHEMBL2159781 ChEMBL CHEMBL5861814 ChEMBL CHEMBL5867880 ChEMBL CHEMBL3356971 ChEMBL CHEMBL4216513 ChEMBL CHEMBL6046506 ChEMBL CHEMBL5781750 ChEMBL CHEMBL6036379 ChEMBL CHEMBL5813078 ChEMBL CHEMBL4204645 ChEMBL CHEMBL5561265 ChEMBL CHEMBL5765531 ChEMBL CHEMBL5930021 ChEMBL CHEMBL6061587

Sequence

Primary amino-acid sequence viewer.

MFGQKKDWETRENAFAAFSMGPLTDFWRQREEAEFKGVDDVPVRFVRFCAQHNDRLVLICPGRIESYVKYAEVAYDLFHCGFDVMIIDHRGQGRSGRLLSDTHRGHVVNFSDYVDDLAALWQQQVVPGHWRKRFILAHSMGGAIATLFLQRYRAHCDAIALCAPMFGIIIRLPDWMVRHILDWAEGHQRIREEYAIGTGRWRALPFAVNVLTHSRQRYRRNLRFYADEPRLQVGGPTWHWVREGMLAGDEVLANVEKDTAPTLLLQAEEERVVDNLMHDRYCELRAAAGHPCEGGKPLVIEGAYHEILFEKDAMRSVALNAIVEFFNRHT

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

3.1.1.5

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0004622 Catalysis of the reaction: a 1-acyl-sn-glycero-3-phosphocholine + H2O = a fatty acid + H+ + sn-glycerol 3-phosphocholine.
GO:0006629 The chemical reactions and pathways involving lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. Includes fatty acids; neutral fats, other fatty-acid esters, and soaps; long-chain (fatty) alcohols and waxes; sphingoids and other long-chain bases; glycolipids, phospholipids and sphingolipids; and carotenes, polyprenols, sterols, terpenes and other isoprenoids.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
25	330	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
25	330	InterPro	IPR029058	Alpha/Beta hydrolase fold
17	329	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
17	329	InterPro	IPR029058	Alpha/Beta hydrolase fold
52	312	Pfam	PF12146	Serine aminopeptidase, S33
52	312	InterPro	IPR022742	Serine aminopeptidase, S33
55	328	PANTHER	PTHR11614	PHOSPHOLIPASE-RELATED
24	330	FunFam	G3DSA:3.40.50.1820:FF:000020	Lysophospholipase L2

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 #12

0.989

Likely same site as P2Rank 1 5.5 Å 28 shared residues 88% of smaller site

Unusual size

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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

0.889

Likely same site as FPocket 12 5.5 Å 28 shared residues 88% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.275

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Surrounding area

Site 3 P2Rank #3

0.115

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Surrounding area

Site 4 P2Rank #4

0.039

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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

0.753

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Surrounding area

Site 2 P2Rank #2

0.525

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Surrounding area

Site 3 P2Rank #3

0.193

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Surrounding area

Site 4 P2Rank #4

0.157

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Surrounding area

Site 5 P2Rank #5

0.017

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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_A0A0H3GGK6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01723	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

157 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 107 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

9JX PDB via homolog 467.0 Da · LogP 4.03 · TPSA 56.8 Open detail RCSB PDB

C0S PDB via homolog Detail RCSB PDB

E3A PDB via homolog Detail RCSB PDB

F4P PDB via homolog Detail RCSB PDB

XOV 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
9JX RCSB PDB	5ZUN	Q99685	467.0 Da LogP 4.03 TPSA 56.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)…`
C0S RCSB PDB	6AX1	Q99685	395.3 Da LogP 3.77 TPSA 68.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F…`
E3A RCSB PDB	6BQ0	Q99685	384.4 Da LogP 1.86 TPSA 84.7	✓ Ro5	✓ Clean	`c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5…`
F4P RCSB PDB	3JWE	Q99685	383.4 Da LogP 2.93 TPSA 54.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F`
XOV RCSB PDB	7L4W	Q99685	396.8 Da LogP 2.99 TPSA 67.9	✓ Ro5	✓ Clean	`c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O…`
XP7 RCSB PDB	7L4U	Q99685	382.9 Da LogP 3.16 TPSA 58.6	✓ Ro5	✓ Clean	`c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O…`
XPD RCSB PDB	7L4T	Q99685	418.9 Da LogP 3.74 TPSA 67.9	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=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
CHEMBL5785193 ChEMBL	Q99685	10.85 ~0.0 nM	410.6 Da LogP 4.36 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5283351 ChEMBL	Q99685	10.72 ~0.0 nM	382.5 Da LogP 3.36 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N…`
CHEMBL5569248 ChEMBL	Q99685	10.68 ~0.0 nM	513.5 Da LogP 4.10 TPSA 89.8	1 viol.	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5074982 ChEMBL	Q99685	10.62 ~0.0 nM	380.5 Da LogP 3.12 TPSA 58.6	✓ Ro5	✓ Clean	`CC1(c2cccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C…`
CHEMBL5832941 ChEMBL	Q99685	10.57 ~0.0 nM	424.6 Da LogP 4.67 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]4(…`
CHEMBL4749516 ChEMBL	Q99685	10.52 ~0.0 nM	475.5 Da LogP 3.36 TPSA 71.1	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5OC(F)(…`
CHEMBL5618354 ChEMBL	Q99685	10.52 ~0.0 nM	475.5 Da LogP 3.61 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3cn[nH]c3C(F)(F)F)C2)C1)N1CC2(CC…`
CHEMBL5282368 ChEMBL	Q99685	10.47 ~0.0 nM	380.5 Da LogP 3.12 TPSA 58.6	✓ Ro5	✓ Clean	`CC1(c2ccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5…`
CHEMBL5892322 ChEMBL	Q99685	10.41 ~0.0 nM	436.5 Da LogP 4.47 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CCC(c4ccc(C(F…`
CHEMBL4759880 ChEMBL	Q99685	10.40 ~0.0 nM	460.4 Da LogP 3.77 TPSA 61.9	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5Cl…`
CHEMBL4785835 ChEMBL	Q99685	10.40 ~0.0 nM	459.5 Da LogP 3.48 TPSA 61.9	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5C(F)(F…`
CHEMBL5080928 ChEMBL	Q99685	10.40 ~0.0 nM	356.5 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(…`
CHEMBL5618586 ChEMBL	Q99685	10.40 ~0.0 nM	515.6 Da LogP 4.18 TPSA 82.9	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C4(C(F)(F)F)CC4)[nH]n3)C2)C1…`
CHEMBL5996643 ChEMBL	Q99685	10.39 ~0.0 nM	396.5 Da LogP 4.18 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)…`
CHEMBL5793684 ChEMBL	Q99685	10.32 ~0.0 nM	382.5 Da LogP 3.68 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4…`
CHEMBL5575673 ChEMBL	Q99685	10.30 ~0.1 nM	513.5 Da LogP 4.10 TPSA 89.8	1 viol.	✓ Clean	`O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5618723 ChEMBL	Q99685	10.22 ~0.1 nM	557.5 Da LogP 4.64 TPSA 72.1	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C(F)(F)F)nn3CC(F)(F)F)C2)C1)…`
CHEMBL5620200 ChEMBL	Q99685	10.22 ~0.1 nM	539.6 Da LogP 2.81 TPSA 106.2	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cn3cc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)…`
CHEMBL5620312 ChEMBL	Q99685	10.22 ~0.1 nM	475.5 Da LogP 3.61 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3n[nH]cc3C(F)(F)F)C2)C1)N1CC2(CC…`
CHEMBL4745872 ChEMBL	Q99685	10.15 ~0.1 nM	385.5 Da LogP 2.38 TPSA 61.9	✓ Ro5	✓ Clean	`CC(C)(C)Cc1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@…`
CHEMBL5280083 ChEMBL	Q99685	10.12 ~0.1 nM	374.9 Da LogP 3.03 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC…`
CHEMBL5619084 ChEMBL	Q99685	10.10 ~0.1 nM	447.6 Da LogP 3.47 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(…`
CHEMBL5941658 ChEMBL	Q99685	10.09 ~0.1 nM	408.6 Da LogP 4.53 TPSA 49.4	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(CCC(…`
CHEMBL3787346 ChEMBL	Q99685	10.07 ~0.1 nM	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5901923 ChEMBL	Q99685	10.07 ~0.1 nM	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(C…`
CHEMBL5747079 ChEMBL	Q99685	10.06 ~0.1 nM	394.5 Da LogP 3.94 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CC1)CC(c1cccc…`
CHEMBL6030416 ChEMBL	Q99685	10.03 ~0.1 nM	438.4 Da LogP 3.96 TPSA 67.9	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CC1)CC(c1cccc…`
CHEMBL5751521 ChEMBL	Q99685	10.02 ~0.1 nM	411.5 Da LogP 3.75 TPSA 71.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5783701 ChEMBL	Q99685	10.01 ~0.1 nM	382.5 Da LogP 3.58 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(C2)CN(C(=O)[C@H]2C[C@]4(CO…`
CHEMBL4749293 ChEMBL	Q99685	10.00 ~0.1 nM	450.9 Da LogP 2.99 TPSA 85.7	✓ Ro5	✓ Clean	`N#Cc1cccc(Cl)c1-c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(…`
CHEMBL4756662 ChEMBL	Q99685	10.00 ~0.1 nM	447.6 Da LogP 3.55 TPSA 61.9	✓ Ro5	✓ Clean	`Cc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OC…`
CHEMBL5977282 ChEMBL	Q99685	10.00 ~0.1 nM	424.6 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CCC3(CCN(C(=O)[C@H]4C[C@]5(COC…`
CHEMBL5992406 ChEMBL	Q99685	10.00 ~0.1 nM	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC[C@H](c4ccc(…`
CHEMBL6025412 ChEMBL	Q99685	10.00 ~0.1 nM	382.5 Da LogP 3.79 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(=…`
CHEMBL5766234 ChEMBL	Q99685	9.96 ~0.1 nM	382.5 Da LogP 3.68 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C…`
CHEMBL5809976 ChEMBL	Q99685	9.96 ~0.1 nM	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(CO…`
CHEMBL6043445 ChEMBL	Q99685	9.96 ~0.1 nM	424.6 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C2CCC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5989783 ChEMBL	Q99685	9.85 ~0.1 nM	469.4 Da LogP 4.58 TPSA 55.4	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL6017690 ChEMBL	Q99685	9.77 ~0.2 nM	382.5 Da LogP 3.79 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(…`
CHEMBL4059676 ChEMBL	Q99685	9.74 ~0.2 nM	393.3 Da LogP 3.90 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n…`
CHEMBL4097203 ChEMBL	Q99685	9.74 ~0.2 nM	429.3 Da LogP 4.18 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(…`
CHEMBL5938868 ChEMBL	Q99685	9.74 ~0.2 nM	523.4 Da LogP 5.97 TPSA 51.0	2 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL6067709 ChEMBL	Q99685	9.74 ~0.2 nM	401.5 Da LogP 3.08 TPSA 71.3	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C1CCN(C(=O…`
CHEMBL3785379 ChEMBL	Q99685	9.70 ~0.2 nM	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5089721 ChEMBL	Q99685	9.70 ~0.2 nM	370.5 Da LogP 3.58 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5766195 ChEMBL	Q99685	9.70 ~0.2 nM	437.3 Da LogP 4.85 TPSA 32.8	✓ Ro5	✓ Clean	`COc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(F)c(Cl)c4)CC[…`
CHEMBL5268216 ChEMBL	Q99685	9.68 ~0.2 nM	368.5 Da LogP 3.19 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C…`
CHEMBL6029674 ChEMBL	Q99685	9.68 ~0.2 nM	380.5 Da LogP 3.55 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4cccc(C5CC…`
CHEMBL5806570 ChEMBL	Q99685	9.64 ~0.2 nM	450.5 Da LogP 4.86 TPSA 58.6	✓ Ro5	✓ Clean	`CC1OC(=O)N[C@]12C[C@@H](C(=O)N1CCC3(CCC(c4ccc(C…`
CHEMBL5890841 ChEMBL	Q99685	9.62 ~0.2 nM	506.5 Da LogP 5.55 TPSA 60.2	2 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5087880 ChEMBL	Q99685	9.60 ~0.3 nM	368.5 Da LogP 3.47 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=…`
CHEMBL5092936 ChEMBL	Q99685	9.60 ~0.3 nM	368.5 Da LogP 3.33 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5562095 ChEMBL	Q99685	9.60 ~0.3 nM	531.5 Da LogP 5.45 TPSA 63.7	2 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S@@+]([O-])c1ccc(C(=O)N2CCN(c3c…`
CHEMBL5856728 ChEMBL	Q99685	9.60 ~0.3 nM	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC[C@@H](c4ccc…`
CHEMBL5852867 ChEMBL	Q99685	9.59 ~0.3 nM	465.5 Da LogP 4.68 TPSA 56.0	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5948496 ChEMBL	Q99685	9.59 ~0.3 nM	410.5 Da LogP 4.87 TPSA 43.1	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn…`
CHEMBL5982150 ChEMBL	Q99685	9.59 ~0.3 nM	437.0 Da LogP 6.28 TPSA 34.5	1 viol.	✓ Clean	`COc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c…`
CHEMBL6040834 ChEMBL	Q99685	9.59 ~0.3 nM	490.4 Da LogP 3.17 TPSA 76.2	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O…`
CHEMBL5748180 ChEMBL	Q99685	9.55 ~0.3 nM	368.5 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(=…`
CHEMBL5924021 ChEMBL	Q99685	9.55 ~0.3 nM	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5819297 ChEMBL	Q99685	9.54 ~0.3 nM	411.5 Da LogP 4.27 TPSA 56.0	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1ccnc2c1ccn…`
CHEMBL5959609 ChEMBL	Q99685	9.54 ~0.3 nM	462.5 Da LogP 5.34 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL4077745 ChEMBL	Q99685	9.52 ~0.3 nM	469.4 Da LogP 5.57 TPSA 47.4	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(…`
CHEMBL5998656 ChEMBL	Q99685	9.52 ~0.3 nM	366.5 Da LogP 3.16 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4cccc(C5CC…`
CHEMBL6059594 ChEMBL	Q99685	9.51 ~0.3 nM	470.4 Da LogP 5.30 TPSA 56.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(Cl)cc(Cl)c1)C[C@@H]1CCC[C@H]2N1…`
CHEMBL5903041 ChEMBL	Q99685	9.49 ~0.3 nM	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CCC(c4ccc(C(F)…`
CHEMBL5090735 ChEMBL	Q99685	9.46 ~0.3 nM	366.5 Da LogP 2.86 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc(C2CC2)ccc1C12CC1CN(C(=O)[C@H]1C[C@]3(COC(…`
CHEMBL6061710 ChEMBL	Q99685	9.46 ~0.3 nM	412.5 Da LogP 3.15 TPSA 84.4	✓ Ro5	✓ Clean	`CC(C)(C)c1nccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL3087181 ChEMBL	Q99685	9.44 ~0.4 nM	434.5 Da LogP 3.25 TPSA 87.9	✓ Ro5	✓ Clean	`O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1…`
CHEMBL5073483 ChEMBL	Q99685	9.41 ~0.4 nM	388.5 Da LogP 3.72 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL4875383 ChEMBL	Q99685	9.40 ~0.4 nM	471.9 Da LogP 3.04 TPSA 80.3	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4cccc…`
CHEMBL6034498 ChEMBL	Q99685	9.40 ~0.4 nM	440.6 Da LogP 4.37 TPSA 67.9	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]4…`
CHEMBL4078217 ChEMBL	Q99685	9.39 ~0.4 nM	407.3 Da LogP 3.96 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(Cc3ccccc3)n…`
CHEMBL5807603 ChEMBL	Q99685	9.37 ~0.4 nM	432.9 Da LogP 5.17 TPSA 64.2	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cccc(Cl)c1)C[C@@H]1CCC[C@H]2N1C(=O…`
CHEMBL5971486 ChEMBL	Q99685	9.37 ~0.4 nM	462.5 Da LogP 5.34 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5974214 ChEMBL	Q99685	9.37 ~0.4 nM	463.5 Da LogP 4.74 TPSA 63.9	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5897972 ChEMBL	Q99685	9.34 ~0.5 nM	476.5 Da LogP 5.65 TPSA 51.0	1 viol.	✓ Clean	`Cc1ccnc2ccc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5…`
CHEMBL5953601 ChEMBL	Q99685	9.33 ~0.5 nM	504.4 Da LogP 3.56 TPSA 76.2	1 viol.	✓ Clean	`CN([C@H]1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2…`
CHEMBL5759972 ChEMBL	Q99685	9.31 ~0.5 nM	454.6 Da LogP 4.76 TPSA 67.9	✓ Ro5	✓ Clean	`CCOc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]…`
CHEMBL5869514 ChEMBL	Q99685	9.31 ~0.5 nM	477.4 Da LogP 6.23 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(Cl)cc(Cl)c1)C[C@@H]1CCC[C@H]2N1…`
CHEMBL5423658 ChEMBL	Q99685	9.30 ~0.5 nM	533.0 Da LogP 4.43 TPSA 76.5	1 viol.	✓ Clean	`CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)c…`
CHEMBL5563952 ChEMBL	Q99685	9.30 ~0.5 nM	531.5 Da LogP 5.45 TPSA 63.7	2 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc…`
CHEMBL5567001 ChEMBL	Q99685	9.30 ~0.5 nM	473.6 Da LogP 2.92 TPSA 116.1	✓ Ro5	✓ Clean	`CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3…`
CHEMBL5075857 ChEMBL	Q99685	9.28 ~0.5 nM	368.5 Da LogP 3.47 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc(C2CC2)cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C…`
CHEMBL5910702 ChEMBL	Q99685	9.28 ~0.5 nM	449.5 Da LogP 4.38 TPSA 90.2	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5929810 ChEMBL	Q99685	9.28 ~0.5 nM	474.5 Da LogP 5.21 TPSA 60.2	1 viol.	✓ Clean	`COc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c…`
CHEMBL2159781 ChEMBL	Q99685	9.27 ~0.5 nM	397.5 Da LogP 3.81 TPSA 54.3	✓ Ro5	✓ Clean	`O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21`
CHEMBL5861814 ChEMBL	Q99685	9.27 ~0.5 nM	411.5 Da LogP 3.75 TPSA 71.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O…`
CHEMBL5867880 ChEMBL	Q99685	9.27 ~0.5 nM	443.0 Da LogP 5.58 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cccc(Cl)c1)CC1CCCC2N1C(=O)c1ccc2nc…`
CHEMBL3356971 ChEMBL	Q99685	9.26 ~0.5 nM	363.4 Da LogP 2.86 TPSA 63.5	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cncn1`
CHEMBL4216513 ChEMBL	Q99685	9.25 ~0.6 nM	432.4 Da LogP 3.30 TPSA 87.9	✓ Ro5	✓ Clean	`O=C(N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC…`
CHEMBL6046506 ChEMBL	Q99685	9.25 ~0.6 nM	444.5 Da LogP 5.21 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5781750 ChEMBL	Q99685	9.23 ~0.6 nM	518.5 Da LogP 3.70 TPSA 76.2	1 viol.	✓ Clean	`CN(C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)…`
CHEMBL6036379 ChEMBL	Q99685	9.22 ~0.6 nM	422.4 Da LogP 3.87 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5813078 ChEMBL	Q99685	9.21 ~0.6 nM	366.5 Da LogP 2.77 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4ccc5c(c4)…`
CHEMBL4204645 ChEMBL	Q99685	9.19 ~0.6 nM	467.0 Da LogP 4.03 TPSA 56.8	✓ Ro5	✓ Clean	`O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4ccccc4Cl)…`
CHEMBL5561265 ChEMBL	Q99685	9.19 ~0.6 nM	532.4 Da LogP 4.85 TPSA 76.6	1 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cc(…`
CHEMBL5765531 ChEMBL	Q99685	9.19 ~0.6 nM	448.5 Da LogP 5.11 TPSA 64.2	1 viol.	✓ Clean	`Cc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc…`
CHEMBL5930021 ChEMBL	Q99685	9.18 ~0.7 nM	448.4 Da LogP 3.74 TPSA 59.1	✓ Ro5	✓ Clean	`CN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(…`
CHEMBL6061587 ChEMBL	Q99685	9.17 ~0.7 nM	482.4 Da LogP 2.91 TPSA 76.2	✓ Ro5	✓ Clean	`CC[C@H]1C[C@H]1S(=O)(=O)N1CCOC2(CCN(C(=O)OC(C(F…`

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
ZINC114420573 ZINC	1.000	489.6 Da LogP 3.51 TPSA 61.7	✓ Ro5	✓ Clean	`O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O…`
ZINC12863369 ZINC	1.000	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC12863377 ZINC	1.000	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC40938836 ZINC	1.000	307.4 Da LogP 2.46 TPSA 63.9	✓ Ro5	✓ Clean	`CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1`
ZINC592819 ZINC	1.000	355.4 Da LogP 2.89 TPSA 95.6	✓ Ro5	✓ Clean	`COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1`
ZINC653720296 ZINC	1.000	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1…`
ZINC653730349 ZINC	1.000	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
ZINC95705063 ZINC	1.000	392.3 Da LogP 4.81 TPSA 42.4	✓ Ro5	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)OC(C(F)(F)F)C(F)(F…`
ZINC35558769 ZINC	0.883	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC35558772 ZINC	0.883	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944850 ZINC	0.862	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F…`
ZINC13944851 ZINC	0.862	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC13944856 ZINC	0.855	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944857 ZINC	0.855	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC12379645 ZINC	0.836	422.5 Da LogP 3.30 TPSA 94.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4cc…`
ZINC12379646 ZINC	0.836	422.5 Da LogP 3.30 TPSA 94.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc…`
ZINC35558658 ZINC	0.836	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(F)cc4)CC3=…`
ZINC35558661 ZINC	0.836	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(F)cc4)CC3…`
ZINC13944838 ZINC	0.825	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944839 ZINC	0.825	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944818 ZINC	0.820	365.4 Da LogP 3.34 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc…`
ZINC13944819 ZINC	0.820	365.4 Da LogP 3.34 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)c…`
ZINC13944894 ZINC	0.810	393.5 Da LogP 3.90 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944895 ZINC	0.810	393.5 Da LogP 3.90 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC13944836 ZINC	0.806	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(F)c1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F…`
ZINC13944837 ZINC	0.806	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(F)c1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC9198938 ZINC	0.806	409.9 Da LogP 4.47 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC9198943 ZINC	0.806	409.9 Da LogP 4.47 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C…`
ZINC13944960 ZINC	0.800	455.5 Da LogP 3.36 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944961 ZINC	0.800	455.5 Da LogP 3.36 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC14018380 ZINC	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OC[C@@H]1CCCO1`
ZINC14018383 ZINC	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OC[C@H]1CCCO1`
ZINC33564708 ZINC	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)OC[C@@H]1CCCO1`
ZINC33564709 ZINC	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)OC[C@H]1CCCO1`
ZINC13944812 ZINC	0.794	399.9 Da LogP 3.99 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC13944813 ZINC	0.794	399.9 Da LogP 3.99 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc…`
ZINC13944642 ZINC	0.785	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cccc(F)c4)CC3…`
ZINC13944643 ZINC	0.785	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cccc(F)c4)CC3=…`
ZINC13944828 ZINC	0.785	395.4 Da LogP 3.35 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944829 ZINC	0.785	395.4 Da LogP 3.35 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC13944860 ZINC	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC13944861 ZINC	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC13944896 ZINC	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944897 ZINC	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944910 ZINC	0.785	407.5 Da LogP 4.46 TPSA 65.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC13944911 ZINC	0.785	407.5 Da LogP 4.46 TPSA 65.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC13944672 ZINC	0.781	405.5 Da LogP 3.82 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cc(C)cc(C)c4…`
ZINC13944673 ZINC	0.781	405.5 Da LogP 3.82 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cc(C)cc(C)c4)…`
ZINC13944874 ZINC	0.773	423.4 Da LogP 3.12 TPSA 91.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc…`
ZINC13944875 ZINC	0.773	423.4 Da LogP 3.12 TPSA 91.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4cc…`

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.