Protein target profile

KP13_02224

Protein fimH

Genome: KpKP13 Gene: AHE42794.1 fimH 3D evidence: Experimental + ColabFold model UniProt B0LF88

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Length 301

Pocket druggability 0.008

Direct ligand evidence 0 175 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.

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: 0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 48.485 Higher values support similarity to known essential genes.
DEG E-value: 6.559999999999999e-89 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Unknown

Structure confidence

ColabFold pLDDT: 88.95 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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 0.008

Structure 9AT9

Pocket Pocket 3

P2Rank 0.367

Structure 9AT9

Pocket Pocket 1

ColabFold model

FPocket 0.061 · Pocket 5

P2Rank 0.286 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 28 / 4744 genomes with a hit

Prevalence 0.6%

Cross-references

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

Sequence

UniProt B0LF88

Structure

PDB 9AT9

Chemistry

ChEMBL CHEMBL3092402 ChEMBL CHEMBL1802187 ChEMBL CHEMBL1170455 ChEMBL CHEMBL1802185 ChEMBL CHEMBL4860442 ChEMBL CHEMBL1171278 ChEMBL CHEMBL1802194 ChEMBL CHEMBL1802191 ChEMBL CHEMBL1802190 ChEMBL CHEMBL1802186 ChEMBL CHEMBL1171678 ChEMBL CHEMBL1172750 ChEMBL CHEMBL1802188 ChEMBL CHEMBL4436183 ChEMBL CHEMBL1802192 ChEMBL CHEMBL1802189 ChEMBL CHEMBL1802195 ChEMBL CHEMBL3899291 ChEMBL CHEMBL4871009 ChEMBL CHEMBL4866323 ChEMBL CHEMBL4855544 ChEMBL CHEMBL1802193 ChEMBL CHEMBL3945119 ChEMBL CHEMBL4850273 ChEMBL CHEMBL4871616 ChEMBL CHEMBL4866868 ChEMBL CHEMBL4865920 ChEMBL CHEMBL3121711 ChEMBL CHEMBL4862296 ChEMBL CHEMBL4874782 ChEMBL CHEMBL4846063 ChEMBL CHEMBL1917312 ChEMBL CHEMBL4876354 ChEMBL CHEMBL3894223 ChEMBL CHEMBL3417101 ChEMBL CHEMBL5556130 ChEMBL CHEMBL4530691 ChEMBL CHEMBL3121716 ChEMBL CHEMBL1917473 ChEMBL CHEMBL3936194 ChEMBL CHEMBL1917308 ChEMBL CHEMBL3923903 ChEMBL CHEMBL3121714 ChEMBL CHEMBL4874752 ChEMBL CHEMBL1172858 ChEMBL CHEMBL1917474 ChEMBL CHEMBL3596411 ChEMBL CHEMBL1917471 ChEMBL CHEMBL1917305 ChEMBL CHEMBL4849750 ChEMBL CHEMBL4846188 ChEMBL CHEMBL4859663 ChEMBL CHEMBL1917475 ChEMBL CHEMBL1917484 ChEMBL CHEMBL1169700 ChEMBL CHEMBL1802183 ChEMBL CHEMBL1917303 ChEMBL CHEMBL3596410 ChEMBL CHEMBL3596412 ChEMBL CHEMBL1917472 ChEMBL CHEMBL4561506 ChEMBL CHEMBL3596414 ChEMBL CHEMBL3417103 ChEMBL CHEMBL1917477 ChEMBL CHEMBL1802184 ChEMBL CHEMBL1917476 ChEMBL CHEMBL3908258 ChEMBL CHEMBL1917304 ChEMBL CHEMBL4439694 ChEMBL CHEMBL1917486 ChEMBL CHEMBL1917485 ChEMBL CHEMBL3892524 ChEMBL CHEMBL1917470 ChEMBL CHEMBL3596413 ChEMBL CHEMBL4858700 ChEMBL CHEMBL1170453 ChEMBL CHEMBL4434673 ChEMBL CHEMBL1917311 ChEMBL CHEMBL1917307 ChEMBL CHEMBL3121708 ChEMBL CHEMBL1917310 ChEMBL CHEMBL4085991 ChEMBL CHEMBL3121701 ChEMBL CHEMBL1917302 ChEMBL CHEMBL1917309 ChEMBL CHEMBL4527281 ChEMBL CHEMBL3121703 ChEMBL CHEMBL4876104 ChEMBL CHEMBL1917481 ChEMBL CHEMBL1917482 ChEMBL CHEMBL3121712 ChEMBL CHEMBL3121705 ChEMBL CHEMBL4469032 ChEMBL CHEMBL4555886 ChEMBL CHEMBL1917483 ChEMBL CHEMBL1917306 ChEMBL CHEMBL4440300 ChEMBL CHEMBL4515623 ChEMBL CHEMBL3121713 ChEMBL CHEMBL3121704

Sequence

Primary amino-acid sequence viewer.

MMKKIIPLFTTLLLGWSMNAWSFACKTATGATIPIGGGSANVYVNLTPAVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSSFSGTVKYNGTSYPFPTTTETARVIYDSRTDKPWPAVLYLTPVSTAGGVAITAGSLIAVLILHQTNNYNSDSFQFIWNIYANNDVVVPTGGCDVSARDVTVTLPDYPGSMAVPLTVHCAQSQQLGYYLSGTTADSANAIFTNTASASPAQGIGVQLTRNGSAVPANSTVSLGTVGTSPVNLGLTATYARTTGQVTAGNVQSIIGITFVYQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0007155 The attachment of a cell, either to another cell or to an underlying substrate such as the extracellular matrix, via cell adhesion molecules.
GO:0009289 A proteinaceous hair-like appendage on the surface of bacteria ranging from 2-8 nm in diameter.
GO:0043709 The attachment of a cell to a solid substrate, via cell adhesion molecules, during the formation of a biofilm composed of microorganisms of the same species.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
17	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
23	180	SUPERFAMILY	SSF49401	Bacterial adhesins
23	180	InterPro	IPR008966	Adhesion domain superfamily
5	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
23	180	CDD	cd10466	FimH_man-bind
23	180	InterPro	IPR015243	FimH, mannose-binding domain
25	169	Pfam	PF09160	FimH, mannose binding
25	169	InterPro	IPR015243	FimH, mannose-binding domain
176	301	Pfam	PF00419	Fimbrial protein
176	301	InterPro	IPR000259	Fimbrial-type adhesion domain
182	301	SUPERFAMILY	SSF49401	Bacterial adhesins
182	301	InterPro	IPR008966	Adhesion domain superfamily
1	301	PANTHER	PTHR33420	FIMBRIAL SUBUNIT ELFA-RELATED
23	181	Gene3D	G3DSA:2.60.40.1090	-
23	181	InterPro	IPR036937	Fimbrial-type adhesion domain superfamily
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
182	301	Gene3D	G3DSA:2.60.40.1090	-
182	301	InterPro	IPR036937	Fimbrial-type adhesion domain superfamily
1	22	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	25	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
25	301	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	22	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	4	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

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

Site 1 P2Rank #1

0.367

Show in viewer

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 9AT9	X-ray	1.34 Å	B	53.2% 24-183	PDBe RCSB PDBj File	Viewing
ColabFold KP13_02224	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.

175 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 125 records from similar proteins

Structural ligands 25 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3X8 PDB via homolog 332.4 Da · LogP 0.53 · TPSA 99.4 Open detail RCSB PDB

3XJ PDB via homolog Detail RCSB PDB

3XN PDB via homolog Detail RCSB PDB

3XO PDB via homolog Detail RCSB PDB

51C 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
3X8 RCSB PDB	4X50	P08191	332.4 Da LogP 0.53 TPSA 99.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H](…`
3XJ RCSB PDB	4X5P	P08191	453.8 Da LogP 0.47 TPSA 165.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H…`
3XN RCSB PDB	4X5Q	P08191	416.4 Da LogP 0.72 TPSA 147.5	✓ Ro5	✓ Clean	`c1cc(ccc1n2ccc3c2ccc(c3)[N+](=O)[O-])O[C@@H]4[C…`
3XO RCSB PDB	4X5R	P08191	483.9 Da LogP -1.39 TPSA 152.0	1 viol.	✓ Clean	`CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)O[C@@H…`
51C RCSB PDB	5CGB	P08191	292.4 Da LogP -0.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@H]1O)O)…`
5U7 RCSB PDB	5F2F	P08191	460.5 Da LogP -0.44 TPSA 157.6	1 viol.	✓ Clean	`Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C…`
5US RCSB PDB	5F3F	P08191	403.4 Da LogP 0.20 TPSA 128.5	✓ Ro5	✓ Clean	`Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C…`
8L8 RCSB PDB	5AAL	Q1R2J4	356.4 Da LogP 1.60 TPSA 90.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)/C=C\C[C@@H]3[C@H]([C@H]([C…`
AH2 RCSB PDB	5MUC	P08191	164.2 Da LogP -2.54 TPSA 90.2	✓ Ro5	✓ Clean	`C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O`
CWK RCSB PDB	4CST	P08191	391.8 Da LogP 1.06 TPSA 123.2	✓ Ro5	✓ Clean	`c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O…`
CWX RCSB PDB	4CSS	P08191	425.5 Da LogP -0.56 TPSA 145.6	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C…`
EDT RCSB PDB	5FX3	P08191	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O`
EJK RCSB PDB	6G2R	P08191	463.8 Da LogP 1.61 TPSA 123.2	✓ Ro5	✓ Clean	`c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C…`
EJN RCSB PDB	6G2S	P08191	422.3 Da LogP 1.23 TPSA 99.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C…`
FYZ RCSB PDB	4AV5	P08191	370.4 Da LogP 0.52 TPSA 99.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O`
J73 RCSB PDB	4AVJ	P08191	381.4 Da LogP -1.81 TPSA 150.3	✓ Ro5	✓ Clean	`c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@…`
JC4 RCSB PDB	6MAP	P77588	421.4 Da LogP 0.14 TPSA 179.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)O[C@H…`
JC7 RCSB PDB	6MAW	P77588	534.5 Da LogP 1.07 TPSA 154.4	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(…`
JCD RCSB PDB	6MAQ	P77588	462.4 Da LogP 0.28 TPSA 188.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc…`
MMA RCSB PDB	5JCR	P08191	194.2 Da LogP -2.57 TPSA 99.4	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O`
VNY RCSB PDB	5AAP	Q1R2J4	356.4 Da LogP 1.60 TPSA 90.2	✓ Ro5	✓ Clean	`C/C(=C\[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)…`
XKA RCSB PDB	5MTS	P08191	465.5 Da LogP -0.19 TPSA 170.8	1 viol.	✓ Clean	`Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]…`
XNS RCSB PDB	4AVI	P08191	350.4 Da LogP -0.29 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H]…`
Z47 RCSB PDB	5ABZ	P08191	332.4 Da LogP 1.00 TPSA 90.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C…`
ZH1 RCSB PDB	3MCY	Q9S497	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1cccc(c1)c2ccc(cc2)O[C@@H]3[C@H]([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
CHEMBL3092402 ChEMBL	P08191	9.19 ~0.6 nM	310.3 Da LogP -1.79 TPSA 119.6	✓ Ro5	✓ Clean	`OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C…`
CHEMBL1802187 ChEMBL	P08191	8.32 ~4.8 nM	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1170455 ChEMBL	P08191	8.30 ~5.0 nM	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]…`
CHEMBL1802185 ChEMBL	P08191	8.17 ~6.8 nM	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL4860442 ChEMBL	P08191	8.12 ~7.6 nM	479.5 Da LogP 0.81 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@…`
CHEMBL1171278 ChEMBL	P08191	7.98 ~10.5 nM	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1802194 ChEMBL	P08191	7.93 ~11.7 nM	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H…`
CHEMBL1802191 ChEMBL	P08191	7.82 ~15.1 nM	459.3 Da LogP 1.63 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802190 ChEMBL	P08191	7.80 ~15.8 nM	459.3 Da LogP 1.63 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802186 ChEMBL	P08191	7.77 ~17.0 nM	398.3 Da LogP -4.10 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1171678 ChEMBL	P08191	7.70 ~20.0 nM	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL1172750 ChEMBL	P08191	7.70 ~20.0 nM	338.3 Da LogP -0.72 TPSA 129.6	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1802188 ChEMBL	P08191	7.66 ~21.9 nM	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL4436183 ChEMBL	P08191	7.66 ~21.9 nM	463.8 Da LogP 1.61 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1802192 ChEMBL	P08191	7.62 ~24.0 nM	467.2 Da LogP -2.79 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@…`
CHEMBL1802189 ChEMBL	P08191	7.56 ~27.5 nM	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1802195 ChEMBL	P08191	7.54 ~28.8 nM	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@…`
CHEMBL3899291 ChEMBL	P08191	7.52 ~30.2 nM	427.5 Da LogP 0.38 TPSA 143.2	1 viol.	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1[C@@H](O)[C@H]…`
CHEMBL4871009 ChEMBL	P08191	7.49 ~32.4 nM	465.5 Da LogP 0.42 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4866323 ChEMBL	P08191	7.43 ~37.2 nM	437.4 Da LogP -0.06 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4855544 ChEMBL	P08191	7.42 ~38.0 nM	451.5 Da LogP 0.33 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802193 ChEMBL	P08191	7.41 ~38.9 nM	398.3 Da LogP -4.10 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL3945119 ChEMBL	P08191	7.40 ~39.8 nM	429.5 Da LogP -0.18 TPSA 139.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1[C@@H](O)[C@H]1…`
CHEMBL4850273 ChEMBL	P08191	7.37 ~42.7 nM	493.6 Da LogP 1.20 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@…`
CHEMBL4871616 ChEMBL	P08191	7.35 ~44.7 nM	465.5 Da LogP 0.72 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4866868 ChEMBL	P08191	7.31 ~49.0 nM	423.4 Da LogP -0.45 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL4865920 ChEMBL	P08191	7.25 ~56.2 nM	437.4 Da LogP -0.06 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H]…`
CHEMBL3121711 ChEMBL	P08191	7.24 ~57.5 nM	506.6 Da LogP 2.64 TPSA 117.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccc…`
CHEMBL4862296 ChEMBL	P08191	7.20 ~63.1 nM	409.4 Da LogP -0.84 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL4874782 ChEMBL	P08191	7.19 ~64.6 nM	451.5 Da LogP 0.03 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4846063 ChEMBL	P08191	7.18 ~66.1 nM	395.4 Da LogP -1.53 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1917312 ChEMBL	P08191	7.16 ~69.2 nM	338.3 Da LogP -2.02 TPSA 143.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(-c3ccncc3)nn2)[C@@H](O)[C…`
CHEMBL4876354 ChEMBL	P08191	7.11 ~77.6 nM	423.4 Da LogP -0.45 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL3894223 ChEMBL	P08191	7.10 ~79.4 nM	417.5 Da LogP -0.10 TPSA 139.5	1 viol.	✓ Clean	`CNC(=O)c1cccc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[…`
CHEMBL3417101 ChEMBL	P08191	7.08 ~83.2 nM	391.8 Da LogP 1.06 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5556130 ChEMBL	P08191	7.07 ~85.1 nM	409.8 Da LogP 0.28 TPSA 142.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL4530691 ChEMBL	P08191	7.05 ~89.1 nM	417.4 Da LogP 0.37 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)O)c2)O…`
CHEMBL3121716 ChEMBL	P08191	6.98 ~104.7 nM	496.4 Da LogP 0.15 TPSA 204.1	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(OCC(CO[C@H]2O[C@H](CO)[C@@H](…`
CHEMBL1917473 ChEMBL	P08191	6.95 ~112.2 nM	396.4 Da LogP -1.47 TPSA 173.2	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@…`
CHEMBL3936194 ChEMBL	P08191	6.89 ~128.8 nM	413.4 Da LogP 0.68 TPSA 132.2	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1O[C@H]1O[C@H](…`
CHEMBL1917308 ChEMBL	P08191	6.87 ~134.9 nM	395.5 Da LogP -0.48 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)…`
CHEMBL3923903 ChEMBL	P08191	6.85 ~141.3 nM	397.4 Da LogP 1.39 TPSA 112.3	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc3cnccc23)ccc1O[C@H]1O[C@H](CO)[C@@…`
CHEMBL3121714 ChEMBL	P08191	6.84 ~144.5 nM	406.4 Da LogP 0.33 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCC(COc2ccccc2)Oc2ccccc2)[C@@H](…`
CHEMBL4874752 ChEMBL	P08191	6.84 ~144.5 nM	423.4 Da LogP -0.75 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL1172858 ChEMBL	P08191	6.82 ~151.4 nM	256.3 Da LogP -1.13 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@…`
CHEMBL1917474 ChEMBL	P08191	6.82 ~151.4 nM	352.3 Da LogP -1.98 TPSA 143.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2cn(-c3ccncc3)nn2)[C@@H](O)[…`
CHEMBL3596411 ChEMBL	P08191	6.80 ~158.5 nM	580.6 Da LogP 2.34 TPSA 164.4	1 viol.	✓ Clean	`COc1ccc2ccc(OCC(COc3ccc4ccc(C(=O)O)cc4c3)O[C@H]…`
CHEMBL1917471 ChEMBL	P08191	6.79 ~162.2 nM	367.4 Da LogP -1.41 TPSA 139.3	✓ Ro5	✓ Clean	`COc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1917305 ChEMBL	P08191	6.77 ~169.8 nM	404.3 Da LogP -6.65 TPSA 183.1	1 viol.	✓ Clean	`O=C([O-])c1cncc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4849750 ChEMBL	P08191	6.77 ~169.8 nM	381.3 Da LogP -1.62 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL4846188 ChEMBL	P08191	6.76 ~173.8 nM	395.4 Da LogP -1.53 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL4859663 ChEMBL	P08191	6.75 ~177.8 nM	409.4 Da LogP -0.84 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1917475 ChEMBL	P08191	6.71 ~195.0 nM	369.3 Da LogP -1.23 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](…`
CHEMBL1917484 ChEMBL	P08191	6.71 ~195.0 nM	389.3 Da LogP -0.19 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C…`
CHEMBL1169700 ChEMBL	P08191	6.68 ~208.9 nM	357.4 Da LogP 0.40 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL1802183 ChEMBL	P08191	6.68 ~208.9 nM	284.3 Da LogP -0.95 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@@H](O)[C…`
CHEMBL1917303 ChEMBL	P08191	6.68 ~208.9 nM	403.3 Da LogP -6.05 TPSA 170.2	1 viol.	✓ Clean	`O=C([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL3596410 ChEMBL	P08191	6.68 ~208.9 nM	452.5 Da LogP 0.04 TPSA 147.3	✓ Ro5	✓ Clean	`COc1ccc(OC(COc2ccc(O)cc2)CO[C@H]2O[C@H](CO)[C@@…`
CHEMBL3596412 ChEMBL	P08191	6.67 ~213.8 nM	594.6 Da LogP 2.43 TPSA 153.4	2 viol.	✓ Clean	`COC(=O)c1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H…`
CHEMBL1917472 ChEMBL	P08191	6.64 ~229.1 nM	395.4 Da LogP -1.31 TPSA 139.3	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL4561506 ChEMBL	P08191	6.64 ~229.1 nM	466.5 Da LogP 0.05 TPSA 154.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(C)(=O)=O…`
CHEMBL3596414 ChEMBL	P08191	6.63 ~234.4 nM	514.5 Da LogP 1.11 TPSA 155.1	1 viol.	✓ Clean	`O=C(O)Cc1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H]…`
CHEMBL3417103 ChEMBL	P08191	6.62 ~239.9 nM	375.4 Da LogP -0.37 TPSA 142.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL1917477 ChEMBL	P08191	6.61 ~245.5 nM	321.3 Da LogP -0.77 TPSA 120.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[…`
CHEMBL1802184 ChEMBL	P08191	6.60 ~251.2 nM	298.3 Da LogP -0.56 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCCc2ccccc2)[C@@H](O)[C@@H](O)[…`
CHEMBL1917476 ChEMBL	P08191	6.60 ~251.2 nM	307.3 Da LogP -1.08 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@…`
CHEMBL3908258 ChEMBL	P08191	6.60 ~251.2 nM	415.4 Da LogP 0.13 TPSA 128.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](C…`
CHEMBL1917304 ChEMBL	P08191	6.53 ~295.1 nM	403.3 Da LogP -6.05 TPSA 170.2	1 viol.	✓ Clean	`O=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4439694 ChEMBL	P08191	6.51 ~309.0 nM	430.5 Da LogP 0.63 TPSA 137.4	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](…`
CHEMBL1917486 ChEMBL	P08191	6.49 ~323.6 nM	351.4 Da LogP -1.30 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@@H](O)[C…`
CHEMBL1917485 ChEMBL	P08191	6.48 ~331.1 nM	322.3 Da LogP -1.82 TPSA 133.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@…`
CHEMBL3892524 ChEMBL	P08191	6.47 ~338.8 nM	412.4 Da LogP 0.97 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3ccnc(N)c3c2)ccc1O[C@H]1O[C@H](CO)[…`
CHEMBL1917470 ChEMBL	P08191	6.46 ~346.7 nM	355.3 Da LogP -1.28 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(-c3cccc(F)c3)nn2)[C@@H](O…`
CHEMBL3596413 ChEMBL	P08191	6.46 ~346.7 nM	500.5 Da LogP 1.18 TPSA 155.1	1 viol.	✓ Clean	`O=C(O)c1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H](…`
CHEMBL4858700 ChEMBL	P08191	6.45 ~354.8 nM	381.3 Da LogP -1.62 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1170453 ChEMBL	P08191	6.44 ~363.1 nM	270.3 Da LogP -1.00 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@…`
CHEMBL4434673 ChEMBL	P08191	6.43 ~371.5 nM	484.4 Da LogP 1.18 TPSA 137.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NC(=O)C(F)(…`
CHEMBL1917311 ChEMBL	P08191	6.40 ~398.1 nM	382.3 Da LogP -1.51 TPSA 173.2	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H…`
CHEMBL1917307 ChEMBL	P08191	6.38 ~416.9 nM	352.3 Da LogP -1.83 TPSA 156.1	✓ Ro5	Alert	`Nc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3121708 ChEMBL	P08191	6.35 ~446.7 nM	406.4 Da LogP 0.33 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OC(COc2ccccc2)COc2ccccc2)[C@@H](…`
CHEMBL1917310 ChEMBL	P08191	6.34 ~457.1 nM	381.4 Da LogP -1.35 TPSA 139.3	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL4085991 ChEMBL	P08191	6.34 ~457.1 nM	366.8 Da LogP 1.19 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)…`
CHEMBL3121701 ChEMBL	P08191	6.33 ~467.7 nM	460.5 Da LogP -0.97 TPSA 157.6	1 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccccc1)O[C@H]1O[C@H](CO)[C@@H]…`
CHEMBL1917302 ChEMBL	P08191	6.31 ~489.8 nM	337.3 Da LogP -1.17 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@…`
CHEMBL1917309 ChEMBL	P08191	6.29 ~512.9 nM	381.4 Da LogP -1.35 TPSA 139.3	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL4527281 ChEMBL	P08191	6.29 ~512.9 nM	419.4 Da LogP 0.39 TPSA 137.7	✓ Ro5	✓ Clean	`COc1ccc(O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O…`
CHEMBL3121703 ChEMBL	P08191	6.27 ~537.0 nM	520.5 Da LogP -0.95 TPSA 176.0	2 viol.	✓ Clean	`COc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC)cc2)O[C@H]2O[C…`
CHEMBL4876104 ChEMBL	P08191	6.27 ~537.0 nM	451.5 Da LogP 0.33 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL1917481 ChEMBL	P08191	6.25 ~562.3 nM	321.3 Da LogP -1.21 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@…`
CHEMBL1917482 ChEMBL	P08191	6.25 ~562.3 nM	335.4 Da LogP -0.90 TPSA 120.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cn(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)…`
CHEMBL3121712 ChEMBL	P08191	6.23 ~588.8 nM	566.6 Da LogP 2.65 TPSA 136.3	1 viol.	✓ Clean	`COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C…`
CHEMBL3121705 ChEMBL	P08191	6.22 ~602.6 nM	438.4 Da LogP -2.31 TPSA 189.2	1 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccc[nH]1)O[C@H]1O[C@H](CO)[C@@…`
CHEMBL4469032 ChEMBL	P08191	6.20 ~631.0 nM	446.5 Da LogP 0.85 TPSA 146.6	✓ Ro5	✓ Clean	`COC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H]…`
CHEMBL4555886 ChEMBL	P08191	6.20 ~631.0 nM	403.4 Da LogP 0.17 TPSA 128.5	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(CO)c2)O[C@H…`
CHEMBL1917483 ChEMBL	P08191	6.19 ~645.7 nM	355.8 Da LogP -0.56 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3cccc(Cl)c3)nn2)[C@@H](O…`
CHEMBL1917306 ChEMBL	P08191	6.18 ~660.7 nM	351.4 Da LogP -1.36 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(Cc3ccccc3)nn2)[C@@H](O)[C…`
CHEMBL4440300 ChEMBL	P08191	6.16 ~691.8 nM	451.5 Da LogP 0.08 TPSA 142.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(S(C)(=O)=O)…`
CHEMBL4515623 ChEMBL	P08191	6.16 ~691.8 nM	389.4 Da LogP 0.38 TPSA 128.5	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(O)c2)O[C@H]…`
CHEMBL3121713 ChEMBL	P08191	6.13 ~741.3 nM	408.4 Da LogP 0.44 TPSA 117.8	✓ Ro5	✓ Clean	`CCOCC(COc1ccc2ccccc2c1)O[C@H]1O[C@H](CO)[C@@H](…`
CHEMBL3121704 ChEMBL	P08191	6.12 ~758.6 nM	560.6 Da LogP 1.34 TPSA 157.6	2 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccc2ccccc2c1)O[C@H]1O[C@H](CO)…`

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
ZINC19364242 ZINC	1.000	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC6116014 ZINC	1.000	256.3 Da LogP -1.13 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H…`
ZINC19419017 ZINC	0.933	393.3 Da LogP -2.68 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC22593216 ZINC	0.933	494.5 Da LogP -3.30 TPSA 236.8	1 viol.	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC…`
ZINC100053689 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691 ZINC	0.811	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1501015302 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC2039285652 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC238809244 ZINC	0.811	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245 ZINC	0.811	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC58649715 ZINC	0.811	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001 ZINC	0.811	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968 ZINC	0.811	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913 ZINC	0.811	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724 ZINC	0.811	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923 ZINC	0.811	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC1769289 ZINC	0.765	306.3 Da LogP -1.68 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC4683946 ZINC	0.765	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC19364891 ZINC	0.737	204.2 Da LogP -0.98 TPSA 81.1	✓ Ro5	✓ Clean	`CN(C)CCN(CC(=O)O)CC(=O)O`
ZINC19364892 ZINC	0.737	232.3 Da LogP -0.20 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CC)CCN(CC(=O)O)CC(=O)O`
ZINC19366122 ZINC	0.737	278.3 Da LogP -2.16 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O`
ZINC33806192 ZINC	0.737	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC5908834 ZINC	0.737	379.3 Da LogP -2.09 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O`
ZINC2527900 ZINC	0.722	205.2 Da LogP -1.07 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CC(=O)O)CC(=O)O`
ZINC4261886 ZINC	0.722	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC203727805 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC203727815 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC220746261 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC220746329 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC5732060 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H](CO)O[C@H](OC)[C@H](O)[C@@H]1O`
ZINC5732061 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@H]1O`
ZINC5732062 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO`
ZINC5732063 ZINC	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@H]1O`
ZINC149813449 ZINC	0.700	278.2 Da LogP -1.48 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

KP13_02224

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Structure

Chemistry

Sequence

Functional annotations

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · P2Rank

Structural evidence

Ligand evidence