Protein target profile

KP13_03811

Phosphoribosylglycinamide formyltransferase

Genome: KpKP13 Gene: purN AHE43296.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GWL7

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Length 213

Pocket druggability 0.601

Direct ligand evidence 0 147 total records

Functional annotation 1 EC 4 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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 0.60. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.89. Structure available AlphaFold DB model + ColabFold model 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: Hit
Human identity (%): 43.972 Lower values reduce human off-target concern.
Human E-value: 1.92e-35
Gut microbiome similarity: 3.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 58.373 Higher values support similarity to known essential genes.
DEG E-value: 1.73e-85 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.79 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 0.601

Structure A0A0H3GWL7

Pocket Pocket 2

P2Rank 0.894

Structure A0A0H3GWL7

Pocket Pocket 1

ColabFold model

FPocket 0.26 · Pocket 2

P2Rank 0.865 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 178 / 4744 genomes with a hit

Prevalence 3.8%

Cross-references

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

Sequence

UniProt A0A0H3GWL7

Chemistry

ChEMBL CHEMBL279302 ChEMBL CHEMBL607957 ChEMBL CHEMBL4643623 ChEMBL CHEMBL4465095 ChEMBL CHEMBL4636872 ChEMBL CHEMBL192632 ChEMBL CHEMBL4538151 ChEMBL CHEMBL4445651 ChEMBL CHEMBL4214638 ChEMBL CHEMBL4557278 ChEMBL CHEMBL82261 ChEMBL CHEMBL4471269 ChEMBL CHEMBL4645676 ChEMBL CHEMBL85436 ChEMBL CHEMBL82181 ChEMBL CHEMBL4205344 ChEMBL CHEMBL4553188 ChEMBL CHEMBL4467936 ChEMBL CHEMBL4638232 ChEMBL CHEMBL4444011 ChEMBL CHEMBL4447805 ChEMBL CHEMBL502528 ChEMBL CHEMBL526928 ChEMBL CHEMBL84935 ChEMBL CHEMBL3086867 ChEMBL CHEMBL267890 ChEMBL LYA ChEMBL CHEMBL3335605 ChEMBL CHEMBL4641908 ChEMBL CHEMBL490934 ChEMBL CHEMBL451819 ChEMBL CHEMBL84605 ChEMBL CHEMBL451818 ChEMBL CHEMBL82390 ChEMBL CHEMBL350097 ChEMBL CHEMBL491129 ChEMBL CHEMBL491298 ChEMBL CHEMBL84163 ChEMBL CHEMBL309415 ChEMBL CHEMBL379094 ChEMBL CHEMBL315627 ChEMBL CHEMBL522455 ChEMBL CHEMBL315076 ChEMBL CHEMBL85871 ChEMBL CHEMBL84904 ChEMBL CHEMBL4642637 ChEMBL CHEMBL38902 ChEMBL DDF ChEMBL CHEMBL3409335 ChEMBL CHEMBL279508 ChEMBL CHEMBL314116 ChEMBL CHEMBL3628345 ChEMBL CHEMBL3628347 ChEMBL CHEMBL170101 ChEMBL CHEMBL424683 ChEMBL CHEMBL294768 ChEMBL CHEMBL3085263 ChEMBL 3Y9 ChEMBL DXY ChEMBL CHEMBL417696 ChEMBL CHEMBL5417651 ChEMBL CHEMBL5429283 ChEMBL CHEMBL5438587 ChEMBL CHEMBL257691 ChEMBL CHEMBL66389 ChEMBL CHEMBL84045 ChEMBL CHEMBL452324 ChEMBL CHEMBL2107361 ChEMBL CHEMBL2360464 ChEMBL CHEMBL3989962 ChEMBL CHEMBL4435608 ChEMBL CHEMBL4515056 ChEMBL CHEMBL5315053 ChEMBL CHEMBL6068329

Sequence

Primary amino-acid sequence viewer.

MKNIVVLISGSGSNLQAIIDACGRKQINGTLRAVFSNKADAFGLERARLAGIPAHALAQSQFADREAFDRQLMHEIDAYGPDLVVLAGYMRILSPAFVSHYQGRLLNIHPSLLPKYPGLHTHRQVLENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEEEITARVQAQEHAIYPLVISWFVDGRLRMAGNHAWLDERQLPPQGYAADE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

2.1.2.2

Gene Ontology (GO)

GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0004644 Catalysis of the reaction: 10-formyltetrahydrofolate + N1-(5-phospho-D-ribosyl)glycinamide = tetrahydrofolate + N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
2	204	SUPERFAMILY	SSF53328	Formyltransferase
2	204	InterPro	IPR036477	Formyl transferase, N-terminal domain superfamily
4	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
3	188	Hamap	MF_01930	Phosphoribosylglycinamide formyltransferase [purN].
3	188	InterPro	IPR004607	Phosphoribosylglycinamide formyltransferase
13	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
3	185	CDD	cd08645	FMT_core_GART
3	185	InterPro	IPR004607	Phosphoribosylglycinamide formyltransferase
134	157	ProSitePatterns	PS00373	Phosphoribosylglycinamide formyltransferase active site.
134	157	InterPro	IPR001555	Phosphoribosylglycinamide formyltransferase, active site
2	182	Pfam	PF00551	Formyl transferase
2	182	InterPro	IPR002376	Formyl transferase, N-terminal
2	213	FunFam	G3DSA:3.40.50.170:FF:000005	Phosphoribosylglycinamide formyltransferase
2	192	NCBIfam	TIGR00639	phosphoribosylglycinamide formyltransferase
2	192	InterPro	IPR004607	Phosphoribosylglycinamide formyltransferase
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
2	213	Gene3D	G3DSA:3.40.50.170	-
2	199	PANTHER	PTHR43369	PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE
18	213	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

3D structure

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

Download VMD script Full viewer

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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 #2

0.601

Likely same site as P2Rank 1 1.3 Å 26 shared residues 100% of smaller site

Unusual size

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.894

Likely same site as FPocket 2 1.3 Å 26 shared residues 100% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:109-109 Proton donor

UniProt: Binding site:107-107

UniProt: Binding site:12-14

UniProt: Binding site:65-65

UniProt: Binding site:90-93

UniProt: Site:145-145 Raises pKa of active site His

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_A0A0H3GWL7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03811	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.

147 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 97 records from similar proteins

Structural ligands 23 0 loaded crystals

Measured bioactivity 74 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

138 PDB via homolog 752.6 Da · LogP -2.34 · TPSA 353.5 Open detail RCSB PDB

3YA PDB via homolog Detail RCSB PDB

3YB PDB via homolog Detail RCSB PDB

3YC PDB via homolog Detail RCSB PDB

3YD 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
138 RCSB PDB	1JKX	P08179	752.6 Da LogP -2.34 TPSA 353.5	3 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](Cc2…`
3YA RCSB PDB	4ZYU	P22102	472.5 Da LogP 2.18 TPSA 175.5	✓ Ro5	✓ Clean	`c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H]…`
3YB RCSB PDB	4ZYX	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c…`
3YC RCSB PDB	4ZYY	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@…`
3YD RCSB PDB	4ZYZ	P22102	407.4 Da LogP 0.76 TPSA 191.3	1 viol.	✓ Clean	`c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CC…`
3YE RCSB PDB	4ZZ0	P22102	421.5 Da LogP 1.15 TPSA 191.3	1 viol.	✓ Clean	`c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)N[C@@H](C…`
3YF RCSB PDB	4ZZ1	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(…`
3YG RCSB PDB	4ZZ2	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H…`
4DW RCSB PDB	4ZZ3	P22102	425.4 Da LogP 0.44 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
83A RCSB PDB	5J9F	P22102	442.4 Da LogP 0.54 TPSA 203.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCc2cc3c…`
DXZ RCSB PDB	4EW3	P22102	477.5 Da LogP 1.41 TPSA 201.5	1 viol.	✓ Clean	`CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[…`
DZF RCSB PDB	1CDE	P08179	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(…`
G71 RCSB PDB	4ZYV	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@…`
G94 RCSB PDB	4ZYW	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H…`
GAR RCSB PDB	1MEN	P22102	284.2 Da LogP -4.65 TPSA 177.2	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(…`
KEU RCSB PDB	1NJS	P22102	549.5 Da LogP -0.91 TPSA 237.3	2 viol.	✓ Clean	`c1cc(ccc1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)…`
KT3 RCSB PDB	1RC1	P22102	803.7 Da LogP -0.56 TPSA 375.0	3 viol.	✓ Clean	`c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O…`
KT5 RCSB PDB	1RC0	P22102	1061.9 Da LogP -1.86 TPSA 507.8	3 viol.	✓ Clean	`c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O…`
NHE RCSB PDB	3TQR	Q83AY9	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
NHR RCSB PDB	1C3E	P08179	482.4 Da LogP 1.38 TPSA 213.0	1 viol.	✓ Clean	`c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)…`
NHS RCSB PDB	1C2T	P08179	482.4 Da LogP 0.96 TPSA 212.8	1 viol.	✓ Clean	`c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O…`
U89 RCSB PDB	1GAR	P08179	715.7 Da LogP -0.31 TPSA 317.7	3 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCC2=C…`
V97 RCSB PDB	7JG0	P22102	478.6 Da LogP 2.24 TPSA 175.5	✓ Ro5	✓ Clean	`c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](…`

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
CHEMBL279302 ChEMBL	Q64737	10.74 ~0.0 nM	458.5 Da LogP 1.04 TPSA 199.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)NC(CCC(=O)O)C(…`
CHEMBL607957 ChEMBL	Q64737	9.60 ~0.3 nM	782.7 Da LogP -1.10 TPSA 341.6	3 viol.	✓ Clean	`Nc1nc(O)c2cc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(=O)(…`
CHEMBL4643623 ChEMBL	P22102	9.52 ~0.3 nM	473.5 Da LogP 1.61 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4465095 ChEMBL	P22102	9.15 ~0.7 nM	479.5 Da LogP 1.65 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4636872 ChEMBL	P22102	9.02 ~1.0 nM	456.5 Da LogP 0.93 TPSA 203.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL192632 ChEMBL	P22102	9.00 ~1.0 nM	441.4 Da LogP 1.06 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4538151 ChEMBL	P22102	9.00 ~1.0 nM	459.4 Da LogP 1.20 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4445651 ChEMBL	P22102	8.92 ~1.2 nM	465.5 Da LogP 1.26 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4214638 ChEMBL	P22102	8.89 ~1.3 nM	456.5 Da LogP 0.84 TPSA 204.2	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4557278 ChEMBL	P22102	8.70 ~2.0 nM	474.4 Da LogP 0.98 TPSA 204.1	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL82261 ChEMBL	P22102	8.70 ~2.0 nM	481.6 Da LogP 1.70 TPSA 187.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc…`
CHEMBL4471269 ChEMBL	P22102	8.68 ~2.1 nM	470.4 Da LogP 0.09 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
CHEMBL4645676 ChEMBL	P22102	8.60 ~2.5 nM	457.4 Da LogP 0.89 TPSA 200.5	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL85436 ChEMBL	P22102	8.52 ~3.0 nM	467.5 Da LogP 1.39 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@H](CCC(=O)O…`
CHEMBL82181 ChEMBL	P22102	8.47 ~3.4 nM	461.5 Da LogP 1.33 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1cccc(C(=O)NC(CCC(=O)O)C(…`
CHEMBL4205344 ChEMBL	P22102	8.32 ~4.8 nM	456.5 Da LogP 0.84 TPSA 204.2	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4553188 ChEMBL	P22102	8.30 ~5.0 nM	538.4 Da LogP 1.02 TPSA 211.6	2 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H…`
CHEMBL4467936 ChEMBL	P22102	8.28 ~5.2 nM	459.5 Da LogP 1.22 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4638232 ChEMBL	P22102	8.27 ~5.4 nM	552.5 Da LogP 1.41 TPSA 211.6	2 viol.	✓ Clean	`Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@…`
CHEMBL4444011 ChEMBL	P22102	8.25 ~5.6 nM	484.5 Da LogP 0.48 TPSA 211.6	1 viol.	✓ Clean	`CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O…`
CHEMBL4447805 ChEMBL	P22102	8.18 ~6.6 nM	443.4 Da LogP 0.50 TPSA 200.5	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL502528 ChEMBL	P22102	8.14 ~7.2 nM	469.5 Da LogP 1.84 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL526928 ChEMBL	P22102	8.07 ~8.5 nM	483.5 Da LogP 2.23 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL84935 ChEMBL	P22102	8.07 ~8.5 nM	469.5 Da LogP 1.49 TPSA 201.7	1 viol.	✓ Clean	`Cc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=…`
CHEMBL3086867 ChEMBL	P22102	8.02 ~9.5 nM	435.5 Da LogP 1.54 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL267890 ChEMBL	Q64737	8.00 ~10.0 nM	471.5 Da LogP 1.98 TPSA 187.8	1 viol.	✓ Clean	`CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)…`
LYA ChEMBL	P22102	7.93 ~11.7 nM	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
CHEMBL3335605 ChEMBL	P22102	7.92 ~12.0 nM	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=…`
CHEMBL4641908 ChEMBL	P22102	7.88 ~13.2 nM	484.5 Da LogP 0.48 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)…`
CHEMBL490934 ChEMBL	P22102	7.86 ~13.8 nM	458.5 Da LogP 1.79 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
CHEMBL451819 ChEMBL	P22102	7.85 ~14.1 nM	459.5 Da LogP 0.29 TPSA 218.6	1 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)…`
CHEMBL84605 ChEMBL	P22102	7.85 ~14.1 nM	483.6 Da LogP 1.74 TPSA 201.7	1 viol.	✓ Clean	`CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(…`
CHEMBL451818 ChEMBL	P22102	7.82 ~15.1 nM	527.5 Da LogP 1.22 TPSA 218.6	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H]…`
CHEMBL82390 ChEMBL	P22102	7.82 ~15.1 nM	481.6 Da LogP 1.70 TPSA 187.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2n…`
CHEMBL350097 ChEMBL	P22102	7.79 ~16.2 nM	439.4 Da LogP 1.15 TPSA 188.6	✓ Ro5	✓ Clean	`Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL491129 ChEMBL	P22102	7.63 ~23.4 nM	486.6 Da LogP 2.57 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL491298 ChEMBL	P22102	7.58 ~26.3 nM	500.6 Da LogP 2.96 TPSA 175.5	1 viol.	✓ Clean	`Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL84163 ChEMBL	P22102	7.55 ~28.2 nM	467.5 Da LogP 1.39 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)…`
CHEMBL309415 ChEMBL	P22102	7.52 ~30.2 nM	481.6 Da LogP 1.35 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL379094 ChEMBL	P22102	7.52 ~30.2 nM	527.5 Da LogP 1.63 TPSA 218.8	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(…`
CHEMBL315627 ChEMBL	P22102	7.50 ~31.6 nM	469.5 Da LogP 1.49 TPSA 201.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCCSc1c(N…`
CHEMBL522455 ChEMBL	P22102	7.49 ~32.4 nM	444.5 Da LogP 1.40 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c…`
CHEMBL315076 ChEMBL	P22102	7.46 ~34.7 nM	461.5 Da LogP 1.33 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL85871 ChEMBL	P22102	7.46 ~34.7 nM	455.5 Da LogP 1.18 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL84904 ChEMBL	P22102	7.42 ~38.0 nM	449.5 Da LogP 1.12 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL4642637 ChEMBL	P22102	7.40 ~39.8 nM	498.5 Da LogP 0.87 TPSA 211.6	1 viol.	✓ Clean	`CC(=O)N(CCCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=…`
CHEMBL38902 ChEMBL	Q64737	7.33 ~46.8 nM	480.4 Da LogP 0.21 TPSA 220.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)…`
DDF ChEMBL	Q64737	7.22 ~60.3 nM	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[…`
CHEMBL3409335 ChEMBL	P22102	7.21 ~61.7 nM	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL279508 ChEMBL	Q64737	7.19 ~64.6 nM	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL314116 ChEMBL	Q64737	7.19 ~64.6 nM	427.5 Da LogP 1.32 TPSA 167.5	✓ Ro5	✓ Clean	`Nc1ncc2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL3628345 ChEMBL	P22102	7.09 ~81.3 nM	447.5 Da LogP 1.67 TPSA 194.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL3628347 ChEMBL	P22102	7.00 ~100.0 nM	447.5 Da LogP 1.67 TPSA 194.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL170101 ChEMBL	Q64737	6.92 ~120.2 nM	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL424683 ChEMBL	P22102	6.89 ~128.8 nM	551.5 Da LogP 0.91 TPSA 236.0	3 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCc3…`
CHEMBL294768 ChEMBL	P22102	6.85 ~141.3 nM	439.5 Da LogP -0.10 TPSA 226.7	2 viol.	✓ Clean	`Nc1nc(N)c(CCCNc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL3085263 ChEMBL	Q64737	6.83 ~147.9 nM	456.5 Da LogP 2.02 TPSA 174.9	1 viol.	✓ Clean	`Nc1cc2c(c(O)n1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O…`
3Y9 ChEMBL	Q64737	6.82 ~151.4 nM	455.5 Da LogP 1.45 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@…`
DXY ChEMBL	P22102	6.75 ~177.8 nM	477.5 Da LogP 1.41 TPSA 201.5	1 viol.	✓ Clean	`CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N…`
CHEMBL417696 ChEMBL	Q64737	6.72 ~190.5 nM	480.5 Da LogP -0.08 TPSA 216.9	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O…`
CHEMBL5417651 ChEMBL	P22102	6.55 ~281.8 nM	455.5 Da LogP 1.38 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL5429283 ChEMBL	P22102	6.48 ~331.1 nM	475.5 Da LogP 1.83 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL5438587 ChEMBL	P22102	6.42 ~380.2 nM	469.5 Da LogP 1.77 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL257691 ChEMBL	P22102	6.22 ~602.6 nM	576.6 Da LogP 2.11 TPSA 244.6	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[…`
CHEMBL66389 ChEMBL	Q64737	6.14 ~724.4 nM	457.5 Da LogP 1.59 TPSA 187.8	1 viol.	✓ Clean	`CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C…`
CHEMBL84045 ChEMBL	P22102	6.08 ~831.8 nM	449.5 Da LogP 1.12 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL452324 ChEMBL	P22102	6.07 ~851.1 nM	461.5 Da LogP 0.69 TPSA 210.7	1 viol.	✓ Clean	`CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@…`
CHEMBL2107361 ChEMBL	P22102	—	463.5 Da LogP 0.99 TPSA 187.5	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1…`
CHEMBL2360464 ChEMBL	P22102	—	471.4 Da LogP -8.00 TPSA 196.9	✓ Ro5	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C…`
CHEMBL3989962 ChEMBL	P22102	—	705.7 Da LogP -5.66 TPSA 427.7	3 viol.	✓ Clean	`NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(…`
CHEMBL4435608 ChEMBL	P22102	—	470.4 Da LogP 0.15 TPSA 211.6	1 viol.	✓ Clean	`CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)…`
CHEMBL4515056 ChEMBL	P22102	—	476.5 Da LogP 0.21 TPSA 211.6	1 viol.	✓ Clean	`CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)…`
CHEMBL5315053 ChEMBL	P22102	—	445.4 Da LogP -0.16 TPSA 222.8	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL6068329 ChEMBL	P22102	—	503.6 Da LogP -8.00 TPSA 196.9	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C…`

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
ZINC1637602 ZINC	1.000	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H…`
ZINC1710230 ZINC	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC8577213 ZINC	1.000	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC…`
ZINC1689613 ZINC	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC…`
ZINC1689614 ZINC	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@@H](CC…`
ZINC1689615 ZINC	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(…`
ZINC1689616 ZINC	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@H](CCC…`
ZINC6142389 ZINC	0.803	433.4 Da LogP 0.21 TPSA 200.6	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H…`
ZINC13514732 ZINC	0.790	439.4 Da LogP 0.73 TPSA 188.4	✓ Ro5	✓ Clean	`Nc1nc(=O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC2004372 ZINC	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153 ZINC	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC4658141 ZINC	0.785	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@H](C…`
ZINC4658144 ZINC	0.785	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@H](…`
ZINC72124809 ZINC	0.769	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC8618632 ZINC	0.768	459.5 Da LogP 0.52 TPSA 211.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CC…`
ZINC8627115 ZINC	0.768	459.5 Da LogP 0.52 TPSA 211.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC…`
ZINC116645807 ZINC	0.716	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
ZINC256014503 ZINC	0.691	443.4 Da LogP 0.48 TPSA 204.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[C@@H…`
ZINC256014504 ZINC	0.691	443.4 Da LogP 0.48 TPSA 204.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC(=O)[C@H]2CCc1ccc(C(=O)N[C@@H]…`
ZINC103578168 ZINC	0.676	443.4 Da LogP 0.07 TPSA 204.6	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[…`
ZINC13887836 ZINC	0.667	429.4 Da LogP 0.54 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)[C@@H](CCc1ccc(C(=O)N[C@@H](…`
ZINC29318450 ZINC	0.662	458.5 Da LogP 1.04 TPSA 199.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)CC[C@H](CCNc1ccc(C(=O)N[C@@H](CC…`
ZINC77301930 ZINC	0.646	431.4 Da LogP -0.20 TPSA 218.6	1 viol.	✓ Clean	`Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=…`
ZINC1540998 ZINC	0.632	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1851132 ZINC	0.632	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)…`
ZINC28260958 ZINC	0.629	454.4 Da LogP 0.52 TPSA 201.2	✓ Ro5	✓ Clean	`Nc1nc2ncc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O…`
ZINC13515262 ZINC	0.623	439.4 Da LogP 1.17 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC1995991 ZINC	0.623	439.4 Da LogP 1.17 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC3806981 ZINC	0.622	433.4 Da LogP 0.21 TPSA 200.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H]…`
ZINC17106166 ZINC	0.614	456.5 Da LogP 1.85 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2ccc(CSc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c…`
ZINC17106187 ZINC	0.614	440.4 Da LogP 1.13 TPSA 184.7	✓ Ro5	✓ Clean	`Nc1nc2ccc(COc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c…`
ZINC4621661 ZINC	0.614	440.4 Da LogP 1.13 TPSA 184.7	✓ Ro5	✓ Clean	`Nc1nc2ccc(COc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC11686992 ZINC	0.608	441.5 Da LogP 1.74 TPSA 181.5	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H]2CCCc1ccc(C(=O)N[C@@H](C…`
ZINC3789075 ZINC	0.608	441.5 Da LogP 1.74 TPSA 181.5	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H]2CCCc1ccc(C(=O)N[C@@H](CC…`
ZINC13820121 ZINC	0.606	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`Nc1nc2ncc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC31350053 ZINC	0.605	458.5 Da LogP 0.03 TPSA 208.8	1 viol.	✓ Clean	`CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H…`
ZINC31350056 ZINC	0.605	458.5 Da LogP 0.03 TPSA 208.8	1 viol.	✓ Clean	`CN(C[C@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H]…`
ZINC77301924 ZINC	0.597	443.4 Da LogP 0.07 TPSA 204.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)[C@H](CCc1ccc(C(=O)N[C@H](CC…`
ZINC223670610 ZINC	0.595	459.5 Da LogP -0.28 TPSA 194.0	1 viol.	✓ Clean	`CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H…`
ZINC3870062 ZINC	0.595	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@H]…`
ZINC8536462 ZINC	0.592	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@H](CN(C=O)c1ccc(C(=O)N[…`
ZINC8628600 ZINC	0.592	473.5 Da LogP 0.13 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C…`
ZINC8628601 ZINC	0.592	473.5 Da LogP 0.13 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c([nH]c(N)nc2=O)NC[C@H]1CCNc1ccc(C(=O)N[C@…`
ZINC1543800 ZINC	0.587	449.5 Da LogP 0.68 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H]…`
ZINC3806974 ZINC	0.587	449.5 Da LogP 0.68 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@@H](…`
ZINC585668451 ZINC	0.587	459.5 Da LogP 0.14 TPSA 194.2	1 viol.	✓ Clean	`CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)[C@@H]…`
ZINC8628705 ZINC	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@@H](C…`
ZINC8628706 ZINC	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@H](CC…`
ZINC8628707 ZINC	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@@H](…`
ZINC8628708 ZINC	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@H](C…`

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.