KpATCC43816 Protein target profile

glycosyl hydrolases 18 family protein

Accession: VK055_1259

Gene: AIK79882.1 3D evidence: Experimental + ColabFold model Metabolism Not in network UniProt A6T7R3

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Length 417

Pocket druggability (P2Rank · Experimental) 0.939

Direct ligand evidence 0 155 total records

Functional annotation 0 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available Experimental + ColabFold model Ligand evidence via structure/bioactivity 5 structural and 100 bioactivity records.

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 36.842 Lower values reduce human off-target concern.
Human E-value: 5.07e-07
Gut microbiome similarity: 0.9% 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.

Structure confidence

ColabFold pLDDT: 95.62 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.939

Structure 3QOK

Pocket Pocket 1

Druggability (FPocket) 0.339

Structure 3QOK

Pocket Pocket 8

ColabFold model

P2Rank 0.943 · Pocket 1

FPocket 0.111 · Pocket 21

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 42 / 4744 genomes with a hit

Prevalence 0.9%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKRLPLLAALPLLCASALSAQPLMSVGYFNGGGDVTAGPGGDIDKLDVRQITHLNYSFGLIYNDEKDETNAALKDPAHLHEIWLSPKVQADLQKLPALRKQNPDLKVLLSVGGWGARGFSGAAATAESRAVFIRSAQKIIQQYGLDGIDLDWEFPVNGAWGLVASQPADRDNFTALLKSLREAVGEQKLVTIAVGANAESPKSWVDVKAVAPVLNYINLMTYDMAYGTQYFNSNLYDSSHWPTVAAADKYSADFVVNNYLAAGLKPSQMNLGIGFYGRVPKRAVEPGIDWTKADAQNNPVTQPYFGPQQIALFASLGYDLSKDTYVKYNDIVGKLLNDPQKRFTEHWDDEAKVPWLSVQSAEGKPLFALSYENPRSVAIKADYIEAKGLAGAMFWEYGADDQNQLARQLAESLGIKH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0008061 Binding to chitin, a linear polysaccharide consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
25	400	CDD	cd06548	GH18_chitinase
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
145	153	ProSitePatterns	PS01095	Glycosyl hydrolases family 18 (GH18) active site signature.
145	153	InterPro	IPR001579	Glycosyl hydrolases family 18 (GH18) active site
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
26	400	Pfam	PF00704	Glycosyl hydrolases family 18
26	400	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
20	403	SUPERFAMILY	SSF51445	(Trans)glycosidases
20	403	InterPro	IPR017853	Glycoside hydrolase superfamily
21	417	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
289	356	SUPERFAMILY	SSF54556	Chitinase insertion domain
289	356	InterPro	IPR029070	Chitinase insertion domain superfamily
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
278	371	Gene3D	G3DSA:3.10.50.10	-
278	371	InterPro	IPR029070	Chitinase insertion domain superfamily
1	17	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
42	412	PANTHER	PTHR11177	CHITINASE
18	417	Gene3D	G3DSA:3.20.20.80	Glycosidases
23	400	SMART	SM00636	2g34
23	400	InterPro	IPR011583	Chitinase II
23	416	ProSiteProfiles	PS51910	Glycosyl hydrolases family 18 (GH18) domain profile.
23	416	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.939

Likely same site as FPocket 8 2.4 Å 17 shared residues 94% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.132

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Surrounding area

Pocket 3 P2Rank #3

0.035

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Surrounding area

Pocket 4 P2Rank #4

0.016

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Surrounding area

Pocket 5 P2Rank #5

0.007

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #8

0.339 Unusual size

Likely same site as P2Rank 1 2.4 Å 17 shared residues 94% of smaller site

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.943

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Surrounding area

Pocket 2 P2Rank #2

0.186

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Surrounding area

Pocket 3 P2Rank #3

0.059

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Surrounding area

Pocket 4 P2Rank #4

0.023

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Surrounding area

Pocket 5 P2Rank #5

0.02

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Surrounding area

All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3QOK	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_1259	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.

155 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 105 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AO3 PDB via homolog 622.6 Da · LogP -6.05 · TPSA 261.6 Open detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

EA9 PDB via homolog Detail RCSB PDB

EAF PDB via homolog Detail RCSB PDB

MXE 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
AO3 RCSB PDB	6HM1	A8GFD6	622.6 Da LogP -6.05 TPSA 261.6	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H…`
BTB RCSB PDB	6LE8	Q11174	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
EA9 RCSB PDB	6LE7	Q11174	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccc…`
EAF RCSB PDB	6LE8	Q11174	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4…`
MXE RCSB PDB	6KST	F8WSX2	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`

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
CHEMBL4643001 ChEMBL	Q9BZP6	9.15 ~0.7 nM	486.5 Da LogP 4.23 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4635305 ChEMBL	Q9BZP6	8.85 ~1.4 nM	452.0 Da LogP 3.57 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4756869 ChEMBL	Q9BZP6	8.80 ~1.6 nM	433.0 Da LogP 3.37 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](C…`
CHEMBL4634943 ChEMBL	Q9BZP6	8.70 ~2.0 nM	427.0 Da LogP 3.46 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(O)c3)CC2)n…`
CHEMBL4637417 ChEMBL	Q9BZP6	8.70 ~2.0 nM	427.0 Da LogP 3.46 TPSA 94.3	✓ Ro5	Alert	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[n…`
CHEMBL4077644 ChEMBL	Q9BZP6	8.52 ~3.0 nM	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC…`
CHEMBL4794014 ChEMBL	Q9BZP6	8.47 ~3.4 nM	419.0 Da LogP 2.98 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc…`
CHEMBL4646309 ChEMBL	Q9BZP6	8.40 ~4.0 nM	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)…`
QGB ChEMBL	Q9BZP6	8.32 ~4.8 nM	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[…`
95Q ChEMBL	Q9BZP6	8.30 ~5.0 nM	411.0 Da LogP 3.75 TPSA 74.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(…`
CHEMBL4632547 ChEMBL	Q9BZP6	8.30 ~5.0 nM	463.4 Da LogP 4.55 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2…`
CHEMBL4646247 ChEMBL	Q9BZP6	8.30 ~5.0 nM	446.9 Da LogP 4.03 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)…`
CHEMBL4649081 ChEMBL	Q9BZP6	8.22 ~6.0 nM	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(Cl)c3)CC2)…`
CHEMBL4789376 ChEMBL	Q9BZP6	8.17 ~6.8 nM	406.9 Da LogP 1.31 TPSA 103.5	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)…`
CHEMBL4648962 ChEMBL	Q9BZP6	8.15 ~7.1 nM	457.0 Da LogP 3.65 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL4764430 ChEMBL	Q9BZP6	8.15 ~7.1 nM	435.0 Da LogP 2.09 TPSA 103.5	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H]…`
CHEMBL4638897 ChEMBL	Q9BZP6	8.10 ~7.9 nM	473.4 Da LogP 4.17 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)c…`
95K ChEMBL	Q9BZP6	8.06 ~8.7 nM	421.4 Da LogP 3.32 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]c(nn3)N`
CHEMBL4082060 ChEMBL	Q9BZP6	8.06 ~8.7 nM	417.0 Da LogP 4.13 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCC3)CC2)…`
CHEMBL4755139 ChEMBL	Q9BZP6	8.05 ~8.9 nM	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2c…`
CHEMBL4642053 ChEMBL	Q9BZP6	7.92 ~12.0 nM	479.0 Da LogP 4.77 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c…`
CHEMBL4644319 ChEMBL	Q9BZP6	7.92 ~12.0 nM	402.9 Da LogP 2.51 TPSA 83.3	✓ Ro5	✓ Clean	`C=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n…`
CHEMBL4076989 ChEMBL	Q9BZP6	7.87 ~13.5 nM	376.9 Da LogP 3.21 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4637250 ChEMBL	Q9BZP6	7.82 ~15.1 nM	446.4 Da LogP 3.80 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)n[…`
CHEMBL4541831 ChEMBL	Q9BZP6	7.68 ~20.9 nM	404.9 Da LogP 2.73 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCO3)CC2)n1`
CHEMBL4209639 ChEMBL	Q9D7Q1	7.62 ~24.0 nM	475.0 Da LogP 1.71 TPSA 97.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4749391 ChEMBL	Q9BZP6	7.62 ~24.0 nM	433.9 Da LogP 1.07 TPSA 112.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](…`
CHEMBL4453964 ChEMBL	Q9BZP6	7.55 ~28.2 nM	442.0 Da LogP 1.10 TPSA 120.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH…`
CHEMBL4546929 ChEMBL	Q9BZP6	7.55 ~28.2 nM	407.0 Da LogP 2.98 TPSA 83.3	✓ Ro5	✓ Clean	`COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4202739 ChEMBL	Q9D7Q1	7.54 ~28.8 nM	432.0 Da LogP 1.37 TPSA 97.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4C[C@H](O)CN4C[C@@H]3Cc3cc…`
CHEMBL4206372 ChEMBL	Q9D7Q1	7.54 ~28.8 nM	446.0 Da LogP 3.28 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N…`
CHEMBL4214868 ChEMBL	Q9D7Q1	7.54 ~28.8 nM	462.0 Da LogP 1.80 TPSA 103.6	✓ Ro5	✓ Clean	`COC(=O)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c…`
CHEMBL4648998 ChEMBL	Q9BZP6	7.52 ~30.2 nM	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cccnc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4549449 ChEMBL	Q9D7Q1	7.46 ~34.7 nM	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)…`
CHEMBL4457342 ChEMBL	Q9BZP6	7.43 ~37.2 nM	442.0 Da LogP 1.10 TPSA 120.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH…`
CHEMBL4446970 ChEMBL	Q9BZP6	7.40 ~39.8 nM	392.9 Da LogP 2.32 TPSA 94.3	✓ Ro5	✓ Clean	`CC(C)(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)C…`
CHEMBL4214737 ChEMBL	Q9D7Q1	7.39 ~40.7 nM	488.1 Da LogP 4.31 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4214400 ChEMBL	Q9D7Q1	7.32 ~47.9 nM	432.0 Da LogP 1.37 TPSA 97.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4C[C@@H](O)CN4C[C@@H]3Cc3c…`
CHEMBL4647895 ChEMBL	Q9BZP6	7.31 ~49.0 nM	464.0 Da LogP 3.39 TPSA 107.1	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)CN(C1CCN(c3n[nH]c(N)n3)CC1)[C@@H]…`
CHEMBL4217181 ChEMBL	Q9D7Q1	7.28 ~52.5 nM	448.0 Da LogP 1.71 TPSA 114.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4776610 ChEMBL	Q9BZP6	7.27 ~53.7 nM	404.9 Da LogP 2.73 TPSA 83.3	✓ Ro5	✓ Clean	`CC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2cc…`
CHEMBL4648162 ChEMBL	Q9BZP6	7.26 ~55.0 nM	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4ccncc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4637576 ChEMBL	Q9BZP6	7.17 ~67.6 nM	507.9 Da LogP 4.82 TPSA 83.3	1 viol.	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(…`
CHEMBL5574339 ChEMBL	Q9BZP6	7.16 ~69.2 nM	403.9 Da LogP 4.17 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3cc(F)ccn3)CC2)[C@@H](Cc2ccc(C…`
CHEMBL4098997 ChEMBL	Q9BZP6	7.14 ~72.4 nM	393.3 Da LogP 2.68 TPSA 74.1	✓ Ro5	✓ Clean	`CCN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4461925 ChEMBL	Q9D7Q1	7.13 ~74.1 nM	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)…`
CHEMBL4440077 ChEMBL	Q9BZP6	7.08 ~83.2 nM	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)C3COC3)CC2)n1`
CHEMBL4580568 ChEMBL	Q9D7Q1	7.06 ~87.1 nM	374.9 Da LogP 3.11 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)…`
CHEMBL4212940 ChEMBL	Q9D7Q1	7.02 ~95.5 nM	446.0 Da LogP 3.28 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4521547 ChEMBL	Q9BZP6	7.01 ~97.7 nM	378.9 Da LogP 2.20 TPSA 83.3	✓ Ro5	✓ Clean	`COCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4218948 ChEMBL	Q9D7Q1	6.99 ~102.3 nM	514.5 Da LogP 4.13 TPSA 77.3	1 viol.	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4520755 ChEMBL	Q9BZP6	6.99 ~102.3 nM	392.9 Da LogP 2.59 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]…`
CHEMBL5542422 ChEMBL	Q9BZP6	6.99 ~102.3 nM	430.0 Da LogP 3.79 TPSA 48.8	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2c…`
CHEMBL4577776 ChEMBL	Q9BZP6	6.96 ~109.6 nM	364.9 Da LogP 1.55 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n1`
CHEMBL5570010 ChEMBL	Q9BZP6	6.92 ~120.2 nM	392.0 Da LogP 4.10 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc…`
CHEMBL4214715 ChEMBL	Q9D7Q1	6.89 ~128.8 nM	486.1 Da LogP 4.21 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4075848 ChEMBL	Q9BZP6	6.87 ~134.9 nM	362.9 Da LogP 2.96 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4211874 ChEMBL	Q9D7Q1	6.87 ~134.9 nM	432.0 Da LogP 2.94 TPSA 86.1	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4442416 ChEMBL	Q9BZP6	6.87 ~134.9 nM	392.9 Da LogP 2.59 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2…`
CHEMBL4464943 ChEMBL	Q9BZP6	6.87 ~134.9 nM	378.9 Da LogP 1.93 TPSA 94.3	✓ Ro5	✓ Clean	`C[C@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4547227 ChEMBL	Q9D7Q1	6.87 ~134.9 nM	376.9 Da LogP 1.69 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL5573117 ChEMBL	Q9BZP6	6.87 ~134.9 nM	414.0 Da LogP 4.67 TPSA 28.6	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(…`
CHEMBL4640857 ChEMBL	Q9D7Q1	6.86 ~138.0 nM	439.0 Da LogP 3.52 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4218821 ChEMBL	Q9D7Q1	6.79 ~162.2 nM	416.0 Da LogP 2.40 TPSA 77.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL4472377 ChEMBL	Q9BZP6	6.79 ~162.2 nM	405.9 Da LogP 1.69 TPSA 103.2	✓ Ro5	✓ Clean	`CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)C…`
CHEMBL4207091 ChEMBL	Q9D7Q1	6.76 ~173.8 nM	430.0 Da LogP 2.79 TPSA 77.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4CCCCN4C[C@@H]3Cc3ccc(Cl)c…`
CHEMBL4210195 ChEMBL	Q9D7Q1	6.76 ~173.8 nM	420.0 Da LogP 1.23 TPSA 97.5	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4072036 ChEMBL	Q9BZP6	6.74 ~182.0 nM	348.9 Da LogP 2.57 TPSA 74.1	✓ Ro5	✓ Clean	`CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4204495 ChEMBL	Q9D7Q1	6.73 ~186.2 nM	404.0 Da LogP 2.26 TPSA 77.3	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4460797 ChEMBL	Q9BZP6	6.73 ~186.2 nM	378.9 Da LogP 1.93 TPSA 94.3	✓ Ro5	✓ Clean	`C[C@@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2…`
3RM ChEMBL	Q9BZP6	6.68 ~208.9 nM	367.3 Da LogP 1.35 TPSA 83.3	✓ Ro5	✓ Clean	`c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br`
CHEMBL4644320 ChEMBL	Q9BZP6	6.61 ~245.5 nM	441.0 Da LogP 3.11 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(Cc3ccccc3)[C@H](CO)Cc3ccc(Cl)cc3)…`
CHEMBL4470253 ChEMBL	Q9D7Q1	6.59 ~257.0 nM	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[…`
CX9 ChEMBL	Q9BZP6	6.58 ~263.0 nM	386.4 Da LogP -1.74 TPSA 134.5	1 viol.	✓ Clean	`Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)…`
CHEMBL5562544 ChEMBL	Q9BZP6	6.55 ~281.8 nM	401.9 Da LogP 3.01 TPSA 48.8	✓ Ro5	✓ Clean	`OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)…`
CHEMBL4648844 ChEMBL	Q9BZP6	6.54 ~288.4 nM	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cnccc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL5592069 ChEMBL	Q9BZP6	6.49 ~323.6 nM	385.9 Da LogP 4.04 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)c…`
95N ChEMBL	Q9BZP6	6.46 ~346.7 nM	379.3 Da LogP 2.29 TPSA 74.1	✓ Ro5	✓ Clean	`CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N`
CHEMBL4537828 ChEMBL	Q9D7Q1	6.46 ~346.7 nM	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[n…`
CHEMBL5199149 ChEMBL	Q9BZP6	6.46 ~346.7 nM	480.9 Da LogP 0.84 TPSA 70.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(F)nc1)CCc1cc2c…`
CHEMBL4209364 ChEMBL	Q9BZP6	6.40 ~398.1 nM	389.9 Da LogP 1.87 TPSA 77.3	✓ Ro5	✓ Clean	`CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl…`
CHEMBL4466293 ChEMBL	Q9BZP6	6.40 ~398.1 nM	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@H]1Cc1ccc…`
CHEMBL4555101 ChEMBL	Q9BZP6	6.37 ~426.6 nM	420.9 Da LogP 1.48 TPSA 115.2	✓ Ro5	✓ Clean	`CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4588384 ChEMBL	Q9D7Q1	6.37 ~426.6 nM	360.9 Da LogP 2.72 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1`
CHEMBL5569707 ChEMBL	Q9BZP6	6.37 ~426.6 nM	416.0 Da LogP 3.66 TPSA 37.8	✓ Ro5	✓ Clean	`COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl…`
CHEMBL4211133 ChEMBL	Q9D7Q1	6.34 ~457.1 nM	448.0 Da LogP 2.39 TPSA 103.6	✓ Ro5	✓ Clean	`COC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(…`
CHEMBL4204446 ChEMBL	Q9D7Q1	6.30 ~501.2 nM	514.5 Da LogP 4.48 TPSA 77.3	1 viol.	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4442663 ChEMBL	Q9D7Q1	6.28 ~524.8 nM	376.9 Da LogP 1.69 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@@H](O)C[C@@H]3Cc3ccc(Cl)c…`
CHEMBL4791640 ChEMBL	Q9BZP6	6.26 ~549.5 nM	425.0 Da LogP 1.35 TPSA 108.2	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCS(=O)(=O)C[C@@H]3Cc3ccc(Cl)…`
CHEMBL5748148 ChEMBL	Q9BZP6	6.26 ~549.5 nM	375.9 Da LogP 1.53 TPSA 86.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCNC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH…`
CHEMBL5796211 ChEMBL	Q9BZP6	6.26 ~549.5 nM	389.9 Da LogP 1.87 TPSA 77.3	✓ Ro5	✓ Clean	`CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl)cc2)…`
CHEMBL5818712 ChEMBL	Q9BZP6	6.26 ~549.5 nM	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`C[C@@H]1CN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl)…`
CHEMBL5824953 ChEMBL	Q9BZP6	6.26 ~549.5 nM	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`CO[C@H]1CN(c2n[nH]c(N)n2)CCC1N1C[C@H](C)OC[C@@H…`
CHEMBL5845571 ChEMBL	Q9BZP6	6.26 ~549.5 nM	432.0 Da LogP 2.89 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)[C@@H](Cc2c…`
CHEMBL5860434 ChEMBL	Q9BZP6	6.26 ~549.5 nM	375.9 Da LogP 1.53 TPSA 86.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCNCC3Cc3ccc(Cl)cc3)CC2)[nH]1`
CHEMBL5876350 ChEMBL	Q9BZP6	6.26 ~549.5 nM	432.0 Da LogP 2.89 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl…`
CHEMBL6016578 ChEMBL	Q9BZP6	6.26 ~549.5 nM	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`CO[C@H]1CN(c2n[nH]c(N)n2)CCC1N1C[C@H](C)OCC1Cc1…`
CHEMBL6020081 ChEMBL	Q9BZP6	6.26 ~549.5 nM	396.9 Da LogP 2.96 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CC(F)(F)C[C@@H]3Cc3ccc(Cl)cc3)CC…`
CHEMBL6028752 ChEMBL	Q9BZP6	6.26 ~549.5 nM	420.0 Da LogP 1.23 TPSA 97.5	✓ Ro5	✓ Clean	`CN1CC(Cc2ccc(Cl)cc2)N(C2CCN(c3nnc(N)[nH]3)CC2)C…`
CHEMBL6031220 ChEMBL	Q9BZP6	6.26 ~549.5 nM	425.0 Da LogP 1.35 TPSA 108.2	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCS(=O)(=O)CC3Cc3ccc(Cl)cc3)CC2)…`

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
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC16213731 ZINC	1.000	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)…`
ZINC16213734 ZINC	1.000	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c…`
ZINC2490706 ZINC	1.000	306.4 Da LogP 3.19 TPSA 35.2	✓ Ro5	Alert	`Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1`
ZINC8845352 ZINC	1.000	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8845353 ZINC	1.000	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC101271440 ZINC	0.917	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)c…`
ZINC101271444 ZINC	0.917	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)…`
ZINC100851368 ZINC	0.902	463.5 Da LogP 3.98 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c(=…`
ZINC100851370 ZINC	0.902	463.5 Da LogP 3.98 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(=N)c(C(=O)N[C@H](C)c3ccccc3)cc3c(=O…`
ZINC101159022 ZINC	0.887	467.5 Da LogP 3.81 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(F)cc…`
ZINC101159026 ZINC	0.887	467.5 Da LogP 3.81 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(F)c…`
ZINC8606641 ZINC	0.886	456.5 Da LogP 4.33 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8606642 ZINC	0.886	456.5 Da LogP 4.33 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8606645 ZINC	0.875	440.5 Da LogP 4.71 TPSA 91.3	✓ Ro5	✓ Clean	`CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8606646 ZINC	0.875	440.5 Da LogP 4.71 TPSA 91.3	✓ Ro5	✓ Clean	`CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC101052593 ZINC	0.873	479.5 Da LogP 3.68 TPSA 101.5	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c(…`
ZINC101052597 ZINC	0.873	479.5 Da LogP 3.68 TPSA 101.5	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(=N)c(C(=O)N[C@H](C)c3ccccc3)cc3c(=…`
ZINC8845306 ZINC	0.868	442.5 Da LogP 3.94 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8845307 ZINC	0.868	442.5 Da LogP 3.94 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100677839 ZINC	0.859	450.5 Da LogP 3.06 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c…`
ZINC100677843 ZINC	0.859	450.5 Da LogP 3.06 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)…`
ZINC101167757 ZINC	0.847	387.4 Da LogP 2.32 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N`
ZINC8845427 ZINC	0.846	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8845428 ZINC	0.846	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC6744628 ZINC	0.841	412.4 Da LogP 3.93 TPSA 91.3	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744637 ZINC	0.841	412.4 Da LogP 3.93 TPSA 91.3	✓ Ro5	✓ Clean	`COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100662619 ZINC	0.839	463.5 Da LogP 3.86 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)…`
ZINC100662622 ZINC	0.839	463.5 Da LogP 3.86 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2…`
ZINC11914947 ZINC	0.836	440.5 Da LogP 4.63 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2…`
ZINC11914948 ZINC	0.836	440.5 Da LogP 4.63 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N…`
ZINC100627743 ZINC	0.833	387.4 Da LogP 2.64 TPSA 92.2	✓ Ro5	✓ Clean	`CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc…`
ZINC100627745 ZINC	0.833	387.4 Da LogP 2.64 TPSA 92.2	✓ Ro5	✓ Clean	`CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccc…`
ZINC101159015 ZINC	0.828	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2Cl…`
ZINC101159018 ZINC	0.828	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2C…`
ZINC8606651 ZINC	0.825	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8606652 ZINC	0.825	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8845314 ZINC	0.824	468.5 Da LogP 4.50 TPSA 100.6	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2…`
ZINC8845315 ZINC	0.824	468.5 Da LogP 4.50 TPSA 100.6	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC27664560 ZINC	0.818	455.5 Da LogP 2.79 TPSA 134.4	✓ Ro5	✓ Clean	`NC(=O)COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)…`
ZINC27664561 ZINC	0.818	455.5 Da LogP 2.79 TPSA 134.4	✓ Ro5	✓ Clean	`NC(=O)COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O…`
ZINC8845431 ZINC	0.818	438.5 Da LogP 4.49 TPSA 91.3	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2…`
ZINC8845432 ZINC	0.818	438.5 Da LogP 4.49 TPSA 91.3	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8845433 ZINC	0.817	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8845434 ZINC	0.817	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744608 ZINC	0.810	410.5 Da LogP 4.49 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744614 ZINC	0.810	410.5 Da LogP 4.49 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100627811 ZINC	0.806	401.5 Da LogP 3.03 TPSA 92.2	✓ Ro5	✓ Clean	`CCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3c…`
ZINC100627812 ZINC	0.806	401.5 Da LogP 3.03 TPSA 92.2	✓ Ro5	✓ Clean	`CCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cc…`
ZINC8606644 ZINC	0.806	442.5 Da LogP 4.03 TPSA 111.6	✓ Ro5	✓ Clean	`CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`

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.

Cross-references

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