KpKP13 Protein target profile

chitinase II

Accession: KP13_05659

Gene: AHE45069.1 chiA1 3D evidence: Experimental + ColabFold model UniProt A6T7R3

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Length 394

Pocket druggability (P2Rank · Experimental) 0.939

Direct ligand evidence 0 95 total records

Functional annotation 0 EC 3 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available Experimental + 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 (%): 36.842 Lower values reduce human off-target concern.
Human E-value: 3.45e-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: 98.39 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 0.953 · Pocket 1

FPocket 0.49 · Pocket 2

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 44 / 4744 genomes with a hit

Prevalence 0.9%

Sequence

Primary amino-acid sequence viewer.

MSVGYFNGGGDVTAGPGGDIDKLDVRQITHLNYSFGLIYNDEKDETNAALKDPAHLHEIWLSPKVQADLQKLPALRKQNPDLKVLLSVGGWGARGFSGAAATAESRAVFIRSAQKIIQQYGLDGIDLDWEFPVNGAWGLVASQPADRDNFTALLKSLREAVGEQKLVTIAVGANAESPKSWVDVKAVAPVLNYINLMTYDMAYGTQYFNSNLYDSSHWPTVAAADKYSADFVVNNYLAAGLKPSQMNLGIGFYGRVPKRAVEPGIDWTKADAQNNPVTQPYFGPQQIALFASLGYDLSKDTYVKYNDIVGKLLNDPQKRFTEHWDDEAKVPWLSVQSAEGKPLFALSYENPRSVAIKADYIKAKGLAGAMFWEYGADDQNQLARQLAESLGIKH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

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:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
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.

17 records

Show feature table

Start	End	DB	Term	Name
1	393	ProSiteProfiles	PS51910	Glycosyl hydrolases family 18 (GH18) domain profile.
1	393	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
266	333	SUPERFAMILY	SSF54556	Chitinase insertion domain
266	333	InterPro	IPR029070	Chitinase insertion domain superfamily
21	389	PANTHER	PTHR11177	CHITINASE
255	348	Gene3D	G3DSA:3.10.50.10	-
255	348	InterPro	IPR029070	Chitinase insertion domain superfamily
1	394	Gene3D	G3DSA:3.20.20.80	Glycosidases
2	377	CDD	cd06548	GH18_chitinase
2	377	SMART	SM00636	2g34
2	377	InterPro	IPR011583	Chitinase II
2	380	SUPERFAMILY	SSF51445	(Trans)glycosidases
2	380	InterPro	IPR017853	Glycoside hydrolase superfamily
122	130	ProSitePatterns	PS01095	Glycosyl hydrolases family 18 (GH18) active site signature.
122	130	InterPro	IPR001579	Glycosyl hydrolases family 18 (GH18) active site
3	377	Pfam	PF00704	Glycosyl hydrolases family 18
3	377	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain

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

0.953

Likely same site as FPocket 2 1.4 Å 22 shared residues 85% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.2

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Surrounding area

Pocket 3 P2Rank #3

0.14

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Surrounding area

Pocket 4 P2Rank #4

0.043

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Surrounding area

Pocket 5 P2Rank #5

0.025

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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 KP13_05659	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.

95 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 45 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 37 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AMI PDB via homolog 216.2 Da · LogP -1.98 · TPSA 85.5 Open detail RCSB PDB

AO3 PDB via homolog Detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

CHQ PDB via homolog Detail RCSB PDB

EA9 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
AMI RCSB PDB	1E6R	Q54276	216.2 Da LogP -1.98 TPSA 85.5	✓ Ro5	✓ Clean	`CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO…`
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`
CHQ RCSB PDB	1W1T	Q54276	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2`
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`
NGO RCSB PDB	1E6Z	Q54276	204.2 Da LogP -3.68 TPSA 93.1	✓ Ro5	✓ Clean	`CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)C…`

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
CHEMBL4776610 ChEMBL	Q9D7Q1	7.85 ~14.1 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…`
CHEMBL4756869 ChEMBL	Q9D7Q1	7.82 ~15.1 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…`
CHEMBL4794014 ChEMBL	Q9D7Q1	7.72 ~19.1 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…`
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…`
CHEMBL4789376 ChEMBL	Q9D7Q1	7.60 ~25.1 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)…`
QGB ChEMBL	Q9D7Q1	7.58 ~26.3 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[…`
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…`
CHEMBL4764430 ChEMBL	Q9D7Q1	7.54 ~28.8 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]…`
CHEMBL4755139 ChEMBL	Q9D7Q1	7.52 ~30.2 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…`
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)…`
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…`
CHEMBL4749391 ChEMBL	Q9D7Q1	7.31 ~49.0 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](…`
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…`
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)…`
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…`
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…`
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…`
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…`
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…`
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…`
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…`
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…`
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[…`
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…`
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`
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…`
CHEMBL4084573 ChEMBL	Q9D7Q1	6.24 ~575.4 nM	461.0 Da LogP 4.91 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc3…`
CHEMBL4464754 ChEMBL	Q9D7Q1	6.12 ~758.6 nM	419.0 Da LogP 3.12 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCO3)CC2)…`
CHEMBL4210328 ChEMBL	Q9D7Q1	6.00 ~1.0 µM	468.0 Da LogP 1.59 TPSA 111.4	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`

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…`
ZINC4899848 ZINC	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12`
ZINC4899849 ZINC	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
ZINC8586036 ZINC	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
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…`
ZINC5425259 ZINC	0.927	248.3 Da LogP -0.17 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@@H]12`
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…`

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.