Protein target profile

KP13_31849

Beta-lactamase SHV 110

Genome: KpKP13 Gene: AHE44705.1 3D evidence: Experimental + ColabFold model UniProt P0AD64

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Length 286

Pocket druggability 0.996

Direct ligand evidence 29 194 total records

Functional annotation 0 EC 4 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 1.00, P2Rank 0.88). Use the 3D pocket comparison to verify whether they identify the same site. Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Direct ligand evidence 29 direct ligand records. Strong known ligand: co-crystal structure 28 PDB record(s) show a ligand actually co-crystallized with this exact protein - real experimental evidence, not a computational prediction. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: Periplasmic

Structure confidence

ColabFold pLDDT: 94.4 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 0.996

Structure 1VM1

Pocket Pocket 1

P2Rank 0.883

Structure 3MXR

Pocket Pocket 1

ColabFold model

FPocket 0.343 · Pocket 14

P2Rank 0.271 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 25 / 4744 genomes with a hit

Prevalence 0.5%

Cross-references

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

Sequence

Primary amino-acid sequence viewer.

MRYIRLCIISLLATLPLAVHASPQPLEQIKQSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIDDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
22	286	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	284	PANTHER	PTHR35333	BETA-LACTAMASE
24	284	InterPro	IPR000871	Beta-lactamase, class-A
138	162	PRINTS	PR00118	Beta-lactamase class A signature
138	162	InterPro	IPR000871	Beta-lactamase, class-A
28	52	PRINTS	PR00118	Beta-lactamase class A signature
28	52	InterPro	IPR000871	Beta-lactamase, class-A
200	215	PRINTS	PR00118	Beta-lactamase class A signature
200	215	InterPro	IPR000871	Beta-lactamase, class-A
102	127	PRINTS	PR00118	Beta-lactamase class A signature
102	127	InterPro	IPR000871	Beta-lactamase, class-A
217	232	PRINTS	PR00118	Beta-lactamase class A signature
217	232	InterPro	IPR000871	Beta-lactamase, class-A
164	189	PRINTS	PR00118	Beta-lactamase class A signature
164	189	InterPro	IPR000871	Beta-lactamase, class-A
60	77	PRINTS	PR00118	Beta-lactamase class A signature
60	77	InterPro	IPR000871	Beta-lactamase, class-A
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
62	77	ProSitePatterns	PS00146	Beta-lactamase class-A active site.
62	77	InterPro	IPR023650	Beta-lactamase, class-A active site
26	283	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
26	283	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	21	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
20	286	Gene3D	G3DSA:3.40.710.10	-
20	286	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
46	258	Pfam	PF13354	Beta-lactamase enzyme family
46	258	InterPro	IPR045155	Beta-lactamase class A, catalytic domain
1	21	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
18	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-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 · FPocket

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

Site 1 FPocket #1

0.996

Unusual size

Show in viewer

Surrounding area

All structural evidence 44 experimental · 1 predicted

Structural evidence

44 + 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 1ONG	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1Q2P	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1RCJ	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1SHV	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1TDG	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1TDL	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 1VM1	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
PDB 2A3U	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2A49	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2G2U	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2G2W	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2H0T	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2H0Y	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2H10	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2H5S	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 2ZD8	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3C4O	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3C4P	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3D4F	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3MKE	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3MKF	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3MXR	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3MXS	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3N4I	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3OPH	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3OPL	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3OPP	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3OPR	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3V50	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 3V5M	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4FCF	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4FD8	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4FH2	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4FH4	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4GD6	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4GD8	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4GDB	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4JPM	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4MBF	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4MBH	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4MBK	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4R3B	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 4ZAM	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 5EE8	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
ColabFold KP13_31849	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.

194 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 29 same-protein records

Transferred evidence 115 records from similar proteins

Structural ligands 44 28 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0RJ PDB co-crystal 132.1 Da · LogP -1.86 · TPSA 92.4 Open detail RCSB PDB

0RN PDB co-crystal Detail RCSB PDB

17K PDB co-crystal Detail RCSB PDB

17O PDB co-crystal Detail RCSB PDB

1OG PDB co-crystal 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0RJ RCSB PDB	4MBH Open crystal	132.1 Da LogP -1.86 TPSA 92.4	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)NC=O`
0RN RCSB PDB	4FH2 Open crystal	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C`
17K RCSB PDB	4GD6 Open crystal	458.5 Da LogP 2.38 TPSA 134.4	✓ Ro5	✓ Clean	`C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2c(cc3n2…`
17O RCSB PDB	4GDB Open crystal	309.4 Da LogP 1.47 TPSA 84.2	✓ Ro5	✓ Clean	`c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2`
1OG RCSB PDB	4JPM Open crystal	403.4 Da LogP -0.09 TPSA 153.5	✓ Ro5	✓ Clean	`CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(…`
2AW RCSB PDB	4MBF Open crystal	381.4 Da LogP -0.21 TPSA 167.3	✓ Ro5	✓ Clean	`C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(…`
3GE RCSB PDB	4R3B Open crystal	265.3 Da LogP -0.90 TPSA 123.9	✓ Ro5	✓ Clean	`CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O`
AKR RCSB PDB	1VM1 Open crystal	72.1 Da LogP 0.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=CC(=O)O`
CB4 RCSB PDB	3MKE Open crystal	330.1 Da LogP -1.56 TPSA 167.4	✓ Ro5	✓ Clean	`B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O`
CZ6 RCSB PDB	3MKE Open crystal	412.3 Da LogP 1.06 TPSA 145.4	✓ Ro5	✓ Clean	`B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=…`
CZ7 RCSB PDB	3MKF Open crystal	390.2 Da LogP -1.84 TPSA 162.9	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C…`
CZ8 RCSB PDB	3MXR Open crystal	420.2 Da LogP -1.78 TPSA 159.5	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)…`
CZ9 RCSB PDB	3MXS Open crystal	406.2 Da LogP -2.17 TPSA 159.5	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C…`
ESA RCSB PDB	2H0Y Open crystal	110.1 Da LogP -0.11 TPSA 54.4	✓ Ro5	✓ Clean	`CCS(=O)(=O)O`
LN1 RCSB PDB	3D4F Open crystal	490.5 Da LogP 1.79 TPSA 174.9	✓ Ro5	Alert	`C[C@](COC(=O)Cc1ccc(c(c1)O)O)([C@H](C(=O)O)Nc2c…`
MDD RCSB PDB	1TDG Open crystal	72.1 Da LogP -0.23 TPSA 34.1	✓ Ro5	✓ Clean	`C(C=O)C=O`
MER RCSB PDB	2ZD8 Open crystal	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`
MXF RCSB PDB	4GD8 Open crystal	426.5 Da LogP 0.28 TPSA 172.5	✓ Ro5	✓ Clean	`C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2…`
NXL RCSB PDB	4ZAM Open crystal	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`
SA2 RCSB PDB	2H5S Open crystal	365.4 Da LogP -0.48 TPSA 167.3	✓ Ro5	✓ Clean	`C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)…`
TAU RCSB PDB	4FCF Open crystal	125.1 Da LogP -1.17 TPSA 80.4	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)N`
TBE RCSB PDB	1TDG Open crystal	302.3 Da LogP -1.60 TPSA 131.2	✓ Ro5	✓ Clean	`C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C/C=O)S(=O)=O`
TBI RCSB PDB	1RCJ Open crystal	302.3 Da LogP -1.60 TPSA 131.2	✓ Ro5	✓ Clean	`C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C\C=O)S(=O)=O`
TEM RCSB PDB	2A49 Open crystal	157.2 Da LogP -0.76 TPSA 66.4	✓ Ro5	✓ Clean	`C(C=O)C(CN\C=C\C=O)O`
TSL RCSB PDB	2A3U Open crystal	235.3 Da LogP -0.26 TPSA 103.7	✓ Ro5	✓ Clean	`CC(C)([C@H](C(=O)O)N/C=C/C=O)[S@@](=O)O`
WY2 RCSB PDB	1Q2P Open crystal	363.4 Da LogP 2.17 TPSA 104.3	✓ Ro5	✓ Clean	`c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C…`
WY4 RCSB PDB	1ONG Open crystal	307.3 Da LogP 0.81 TPSA 93.8	✓ Ro5	✓ Clean	`c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O`
ZXM RCSB PDB	5EE8 Open crystal	324.1 Da LogP -1.22 TPSA 137.6	✓ Ro5	✓ Clean	`B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O`

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
105 RCSB PDB	1JWZ	P62593	294.5 Da LogP 1.05 TPSA 95.6	✓ Ro5	✓ Clean	`B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O`
2UL RCSB PDB	4OQG	Q79DR3	342.2 Da LogP 0.12 TPSA 132.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccccc2…`
ALP RCSB PDB	1TEM	P62593	249.3 Da LogP -0.43 TPSA 106.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C`
BJH RCSB PDB	1ERQ	P62593	267.0 Da LogP -0.85 TPSA 127.1	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O`
BJP RCSB PDB	1ERO	P62593	327.1 Da LogP 0.67 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O`
CBT RCSB PDB	1PZO	P62593	334.2 Da LogP 3.71 TPSA 57.7	✓ Ro5	✓ Clean	`c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl`
CXB RCSB PDB	1NYM	P62593	258.1 Da LogP -1.80 TPSA 130.1	✓ Ro5	✓ Clean	`B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O`
FLC RCSB PDB	4RX3	P62593	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FOS RCSB PDB	1AXB	P62593	245.2 Da LogP 1.05 TPSA 95.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)NCP(=O)(O)O`
FTA RCSB PDB	1PZP	P62593	303.3 Da LogP 2.92 TPSA 102.3	✓ Ro5	Alert	`c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3`
IM2 RCSB PDB	1BT5	P62593	301.4 Da LogP -0.23 TPSA 122.5	✓ Ro5	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O…`
MA4 RCSB PDB	1N9B	P30896	508.6 Da LogP -0.84 TPSA 178.5	3 viol.	✓ Clean	`C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
NBF RCSB PDB	1NY0	P62593	273.1 Da LogP 0.98 TPSA 78.8	✓ Ro5	✓ Clean	`B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O`
PNM RCSB PDB	1FQG	P62593	336.4 Da LogP 0.81 TPSA 95.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2…`
SM2 RCSB PDB	1NXY	P62593	319.1 Da LogP 0.86 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
XE RCSB PDB	5HW1	P62593	131.3 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Xe]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
J01 ChEMBL	6.77 ~169.8 nM	199.2 Da LogP -1.10 TPSA 87.1	✓ Ro5	✓ Clean	`C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O`

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
CHEMBL212163 ChEMBL	P62593	9.40 ~0.4 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O…`
CHEMBL263746 ChEMBL	P62593	9.40 ~0.4 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N…`
CHEMBL4114803 ChEMBL	P0AD63	9.40 ~0.4 nM	469.2 Da LogP 1.69 TPSA 82.1	✓ Ro5	✓ Clean	`O=C1OC(CI)C/C1=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1cc…`
CHEMBL4111477 ChEMBL	P0AD63	9.30 ~0.5 nM	343.3 Da LogP 1.28 TPSA 82.1	✓ Ro5	✓ Clean	`CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(…`
CHEMBL4114749 ChEMBL	P0AD63	9.22 ~0.6 nM	596.6 Da LogP 4.81 TPSA 122.7	1 viol.	✓ Clean	`O=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1…`
CHEMBL124416 ChEMBL	P62593	9.00 ~1.0 nM	311.3 Da LogP -3.28 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)…`
CHEMBL212760 ChEMBL	P62593	9.00 ~1.0 nM	343.4 Da LogP -2.98 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O…`
CHEMBL378119 ChEMBL	P62593	9.00 ~1.0 nM	375.4 Da LogP -4.29 TPSA 112.4	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O…`
CHEMBL379856 ChEMBL	P62593	9.00 ~1.0 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O…`
CHEMBL380061 ChEMBL	P62593	9.00 ~1.0 nM	480.6 Da LogP -0.66 TPSA 72.9	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c…`
CHEMBL1689063 ChEMBL	P62593	8.72 ~1.9 nM	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL378041 ChEMBL	P62593	8.70 ~2.0 nM	462.5 Da LogP -0.79 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[…`
CHEMBL385593 ChEMBL	P62593	8.70 ~2.0 nM	325.3 Da LogP -2.89 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O…`
CHEMBL4106598 ChEMBL	P0AD63	8.59 ~2.6 nM	253.2 Da LogP -0.38 TPSA 93.1	✓ Ro5	✓ Clean	`CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1`
CHEMBL222375 ChEMBL	P62593	8.52 ~3.0 nM	391.4 Da LogP -1.25 TPSA 77.7	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[…`
CHEMBL35987 ChEMBL	P62593	8.52 ~3.0 nM	277.3 Da LogP -3.68 TPSA 77.5	✓ Ro5	✓ Clean	`CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[…`
CHEMBL425963 ChEMBL	P62593	8.52 ~3.0 nM	343.4 Da LogP -2.98 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O…`
CHEMBL4533632 ChEMBL	P62593	8.52 ~3.0 nM	340.1 Da LogP 0.60 TPSA 121.9	✓ Ro5	✓ Clean	`NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1`
CHEMBL4114669 ChEMBL	P0AD63	8.49 ~3.2 nM	253.2 Da LogP -0.38 TPSA 93.1	✓ Ro5	✓ Clean	`CC1C/C(=C2/O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1`
CHEMBL212478 ChEMBL	P62593	8.40 ~4.0 nM	340.3 Da LogP -3.78 TPSA 81.5	✓ Ro5	✓ Clean	`CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)n…`
CHEMBL377382 ChEMBL	P62593	8.40 ~4.0 nM	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O…`
CHEMBL4106976 ChEMBL	P0AD63	8.38 ~4.2 nM	384.3 Da LogP 1.57 TPSA 130.9	✓ Ro5	Alert	`[N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OC…`
CHEMBL4109897 ChEMBL	P0AD63	8.37 ~4.3 nM	393.1 Da LogP 0.12 TPSA 82.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C2/CC(CI)OC2=O)O[C@@H]2CC(=O)N12`
CHEMBL268919 ChEMBL	P62593	8.30 ~5.0 nM	423.4 Da LogP -4.58 TPSA 147.2	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(…`
CHEMBL331090 ChEMBL	P62593	8.30 ~5.0 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N…`
CHEMBL379440 ChEMBL	P62593	8.30 ~5.0 nM	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O…`
CHEMBL377001 ChEMBL	P62593	8.22 ~6.0 nM	327.3 Da LogP -3.44 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O…`
CHEMBL388778 ChEMBL	P62593	8.22 ~6.0 nM	411.8 Da LogP -0.90 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(Cl)c…`
CHEMBL433726 ChEMBL	Q6W9J1	8.22 ~6.0 nM	447.4 Da LogP -3.58 TPSA 134.4	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C…`
CHEMBL6533 ChEMBL	P62593	8.22 ~6.0 nM	352.3 Da LogP -6.64 TPSA 145.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL222922 ChEMBL	P62593	8.10 ~7.9 nM	395.4 Da LogP -1.42 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(F)cc…`
CHEMBL416561 ChEMBL	P62593	8.10 ~7.9 nM	263.3 Da LogP -1.58 TPSA 112.0	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O…`
CHEMBL222866 ChEMBL	P62593	8.05 ~8.9 nM	391.4 Da LogP -1.25 TPSA 77.7	✓ Ro5	✓ Clean	`Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]…`
CHEMBL211143 ChEMBL	P62593	8.00 ~10.0 nM	433.5 Da LogP -1.40 TPSA 76.6	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3ccc…`
CHEMBL222758 ChEMBL	P62593	8.00 ~10.0 nM	377.4 Da LogP -1.56 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34…`
CHEMBL396872 ChEMBL	P62593	8.00 ~10.0 nM	352.1 Da LogP 3.50 TPSA 52.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1`
CHEMBL122450 ChEMBL	P0AD63	7.92 ~12.0 nM	367.4 Da LogP -2.22 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)…`
CHEMBL4115687 ChEMBL	P0AD63	7.86 ~13.8 nM	427.5 Da LogP 2.59 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc…`
CHEMBL355558 ChEMBL	Q6W9J1	7.85 ~14.1 nM	379.3 Da LogP -3.85 TPSA 131.3	✓ Ro5	✓ Clean	`N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2…`
CHEMBL375172 ChEMBL	P62593	7.75 ~17.8 nM	407.4 Da LogP -1.55 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS…`
CHEMBL6469 ChEMBL	P62593	7.72 ~19.1 nM	322.3 Da LogP -5.85 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL169392 ChEMBL	Q6W9J1	7.70 ~20.0 nM	412.4 Da LogP -4.20 TPSA 133.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn…`
CHEMBL4114672 ChEMBL	P0AD63	7.65 ~22.4 nM	359.4 Da LogP 1.57 TPSA 82.1	✓ Ro5	✓ Clean	`COC(=O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=…`
BZB ChEMBL	P62593	7.57 ~26.9 nM	178.0 Da LogP 0.58 TPSA 40.5	✓ Ro5	✓ Clean	`B(c1cc2ccccc2s1)(O)O`
CHEMBL235293 ChEMBL	P62593	7.55 ~28.2 nM	449.2 Da LogP 3.51 TPSA 72.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3…`
CHEMBL235526 ChEMBL	P62593	7.55 ~28.2 nM	265.1 Da LogP -0.24 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(O)CNCc1ccc2sc(B(O)O)cc2c1`
CHEMBL238243 ChEMBL	P62593	7.52 ~30.2 nM	192.0 Da LogP 0.89 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1ccc2sc(B(O)O)cc2c1`
CHEMBL397522 ChEMBL	P62593	7.52 ~30.2 nM	256.9 Da LogP 1.34 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(Br)ccc2s1`
CHEMBL1578600 ChEMBL	Q932Y6	7.47 ~33.9 nM	316.5 Da LogP 3.90 TPSA 46.0	✓ Ro5	✓ Clean	`Oc1nc2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2`
CHEMBL1206880 ChEMBL	P62593	7.46 ~34.7 nM	342.4 Da LogP -0.01 TPSA 113.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[…`
CHEMBL4114818 ChEMBL	P0AD63	7.44 ~36.3 nM	419.4 Da LogP 3.13 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C…`
CHEMBL235292 ChEMBL	P62593	7.43 ~37.2 nM	328.2 Da LogP 2.10 TPSA 95.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL36657 ChEMBL	P62593	7.43 ~37.2 nM	381.3 Da LogP -5.75 TPSA 147.2	✓ Ro5	✓ Clean	`COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(…`
VA1 ChEMBL	P62593	7.43 ~37.2 nM	263.1 Da LogP -0.30 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O`
2GK ChEMBL	P62593	7.40 ~39.8 nM	248.1 Da LogP 0.68 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O`
CHEMBL395398 ChEMBL	P62593	7.37 ~42.7 nM	194.0 Da LogP 0.29 TPSA 60.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(O)ccc2s1`
CHEMBL235308 ChEMBL	P62593	7.35 ~44.7 nM	327.0 Da LogP -0.13 TPSA 93.0	✓ Ro5	✓ Clean	`OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL3949733 ChEMBL	P0AD63	7.32 ~47.9 nM	327.3 Da LogP 1.67 TPSA 72.9	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=…`
CHEMBL33711 ChEMBL	P62593	7.31 ~49.0 nM	379.3 Da LogP -5.42 TPSA 148.3	✓ Ro5	✓ Clean	`COC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC…`
CHEMBL4114697 ChEMBL	P0AD63	7.30 ~50.1 nM	343.3 Da LogP 1.56 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(/C/C=C/c2ccccc2)C(=O)O)O[C@@H]2C…`
CHEMBL33950 ChEMBL	P62593	7.27 ~53.7 nM	393.4 Da LogP -5.03 TPSA 148.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)C…`
CHEMBL8290 ChEMBL	P62593	7.22 ~60.3 nM	221.1 Da LogP -5.43 TPSA 89.9	✓ Ro5	✓ Clean	`O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+]`
CHEMBL4114754 ChEMBL	P0AD63	7.21 ~61.7 nM	343.3 Da LogP 1.60 TPSA 93.1	✓ Ro5	✓ Clean	`C=CC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1cc…`
CHEMBL6678 ChEMBL	P62593	7.19 ~64.6 nM	328.3 Da LogP -6.29 TPSA 136.4	✓ Ro5	✓ Clean	`CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL4114663 ChEMBL	P62593	7.18 ~66.1 nM	327.3 Da LogP 1.72 TPSA 72.9	✓ Ro5	✓ Clean	`C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1`
CHEMBL167539 ChEMBL	Q6W9J1	7.16 ~69.2 nM	446.8 Da LogP -3.63 TPSA 133.8	✓ Ro5	✓ Clean	`COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3c…`
CHEMBL353422 ChEMBL	Q6W9J1	7.16 ~69.2 nM	399.3 Da LogP -4.14 TPSA 150.6	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(…`
CHEMBL269471 ChEMBL	P62593	7.13 ~74.1 nM	322.3 Da LogP -5.85 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL236203 ChEMBL	P62593	7.10 ~79.4 nM	300.2 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CSc3ccccc3)ccc2s1`
TAZ ChEMBL	A0ZX81	7.10 ~79.4 nM	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
CHEMBL395186 ChEMBL	P62593	7.09 ~81.3 nM	258.1 Da LogP 0.83 TPSA 58.3	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(Cn3ccnc3)ccc2s1`
CHEMBL4114788 ChEMBL	P0AD63	7.09 ~81.3 nM	251.2 Da LogP 0.15 TPSA 72.9	✓ Ro5	✓ Clean	`C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OC`
CHEMBL237390 ChEMBL	P62593	7.08 ~83.2 nM	353.0 Da LogP 3.47 TPSA 49.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1`
CHEMBL353613 ChEMBL	Q6W9J1	7.05 ~89.1 nM	397.3 Da LogP -4.89 TPSA 150.6	✓ Ro5	✓ Clean	`NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3…`
CHEMBL4114713 ChEMBL	P62593	7.05 ~89.1 nM	403.4 Da LogP 3.24 TPSA 72.9	✓ Ro5	✓ Clean	`O=C/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O…`
CHEMBL366664 ChEMBL	P62593	7.04 ~91.2 nM	442.5 Da LogP 0.73 TPSA 136.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O…`
BJI ChEMBL	P62593	6.96 ~109.6 nM	251.0 Da LogP -0.56 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O`
CHEMBL1492629 ChEMBL	Q932Y6	6.92 ~120.2 nM	363.4 Da LogP 2.04 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2NC(=O)c2cccs2)cc1`
CHEMBL287095 ChEMBL	P62593	6.92 ~120.2 nM	333.2 Da LogP -9.84 TPSA 134.7	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C…`
CHEMBL283629 ChEMBL	P62593	6.89 ~128.8 nM	279.3 Da LogP -4.54 TPSA 89.9	✓ Ro5	✓ Clean	`COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H…`
CHEMBL284539 ChEMBL	P62593	6.87 ~134.9 nM	367.4 Da LogP -4.25 TPSA 120.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C…`
CHEMBL4114694 ChEMBL	P0AD63	6.85 ~141.3 nM	443.5 Da LogP 2.48 TPSA 119.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)C1/C(=C(/C/C=C/c2ccccc2)C(…`
CHEMBL4114790 ChEMBL	P62593	6.85 ~141.3 nM	399.4 Da LogP 1.65 TPSA 99.2	✓ Ro5	✓ Clean	`CC(=O)OC/C=C/C/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O…`
CHEMBL395017 ChEMBL	P0AD63	6.83 ~147.9 nM	317.3 Da LogP -2.68 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@…`
CHEMBL396509 ChEMBL	P0AD63	6.82 ~151.4 nM	285.3 Da LogP -3.02 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC)CCC[C@@H…`
CHEMBL397438 ChEMBL	P0AD63	6.82 ~151.4 nM	324.3 Da LogP -2.74 TPSA 93.5	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[…`
CHEMBL235951 ChEMBL	P62593	6.77 ~169.8 nM	275.1 Da LogP -1.17 TPSA 88.2	✓ Ro5	✓ Clean	`Nn1cn[n+](Cc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL355165 ChEMBL	Q6W9J1	6.70 ~199.5 nM	431.4 Da LogP -2.82 TPSA 120.4	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/c2ccccn2)CS(=O)(=O)[C@@H]2/C…`
CHEMBL230332 ChEMBL	P0AD63	6.69 ~204.2 nM	327.4 Da LogP -1.85 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCC)CCC[C…`
CHEMBL396998 ChEMBL	P0AD63	6.66 ~218.8 nM	327.4 Da LogP -1.85 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OC…`
CHEMBL4114696 ChEMBL	P0AD63	6.66 ~218.8 nM	345.4 Da LogP 1.48 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(/CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=…`
CHEMBL4114757 ChEMBL	P0AD63	6.66 ~218.8 nM	357.4 Da LogP 1.08 TPSA 93.1	✓ Ro5	✓ Clean	`O=C/C(C/C=C/CO)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1c…`
CHEMBL287670 ChEMBL	P62593	6.64 ~229.1 nM	279.3 Da LogP -4.54 TPSA 89.9	✓ Ro5	✓ Clean	`COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@@…`
CHEMBL1573007 ChEMBL	Q932Y6	6.61 ~245.5 nM	323.1 Da LogP 0.82 TPSA 100.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1`
CHEMBL235523 ChEMBL	P62593	6.60 ~251.2 nM	325.2 Da LogP 2.40 TPSA 69.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1`
CHEMBL396871 ChEMBL	P62593	6.60 ~251.2 nM	284.1 Da LogP 2.16 TPSA 49.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(COc3ccccc3)ccc2s1`
CHEMBL396889 ChEMBL	P62593	6.60 ~251.2 nM	343.2 Da LogP 2.21 TPSA 71.0	✓ Ro5	Alert	`COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC`
CHEMBL396390 ChEMBL	P62593	6.58 ~263.0 nM	193.0 Da LogP 0.16 TPSA 66.5	✓ Ro5	✓ Clean	`Nc1ccc2sc(B(O)O)cc2c1`
CHEMBL230859 ChEMBL	P0AD63	6.55 ~281.8 nM	299.3 Da LogP -2.63 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OC…`

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
ZINC12341388 ZINC	1.000	240.3 Da LogP 1.56 TPSA 40.6	✓ Ro5	Alert	`CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O`
ZINC12484272 ZINC	1.000	231.3 Da LogP 2.49 TPSA 30.7	✓ Ro5	✓ Clean	`Sc1nnc(C2CC2)n1Cc1ccccc1`
ZINC1304221 ZINC	1.000	458.2 Da LogP 3.38 TPSA 133.6	✓ Ro5	Alert	`O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](…`
ZINC13682994 ZINC	1.000	366.5 Da LogP 2.57 TPSA 73.8	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/[C@H]2CC=CCC2)…`
ZINC13682999 ZINC	1.000	366.5 Da LogP 2.57 TPSA 73.8	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/[C@@H]2CC=CCC2…`
ZINC1483277 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC14881288 ZINC	1.000	494.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCCCCC…`
ZINC1507907 ZINC	1.000	368.8 Da LogP 3.36 TPSA 90.5	✓ Ro5	Alert	`O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O`
ZINC1870285 ZINC	1.000	264.2 Da LogP 2.07 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCc1ccccc1`
ZINC1912212740 ZINC	1.000	272.4 Da LogP 3.07 TPSA 43.1	✓ Ro5	✓ Clean	`CCc1nnc(S)n1N=CC(C)=Cc1ccccc1`
ZINC2086 ZINC	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
ZINC2263458 ZINC	1.000	369.4 Da LogP 3.83 TPSA 86.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc…`
ZINC2548423 ZINC	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O`
ZINC336994 ZINC	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O`
ZINC3781867 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3794794 ZINC	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
ZINC3831502 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC4028275 ZINC	1.000	368.4 Da LogP 4.16 TPSA 89.9	✓ Ro5	Alert	`Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3`
ZINC4042301 ZINC	1.000	408.4 Da LogP 2.41 TPSA 137.0	✓ Ro5	Alert	`COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc…`
ZINC4344383 ZINC	1.000	288.3 Da LogP 4.27 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1`
ZINC4812673 ZINC	1.000	306.7 Da LogP 3.23 TPSA 114.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12`
ZINC5683627 ZINC	1.000	273.4 Da LogP 3.34 TPSA 30.7	✓ Ro5	✓ Clean	`Sc1nnc(-c2cccs2)n1Cc1ccccc1`
ZINC5753509 ZINC	1.000	372.3 Da LogP 4.72 TPSA 39.9	✓ Ro5	✓ Clean	`Cn1c(S)nnc1-c1sccc1OCc1ccc(Cl)cc1Cl`
ZINC5898014 ZINC	1.000	253.4 Da LogP 3.40 TPSA 30.7	✓ Ro5	✓ Clean	`CCCCn1c(S)nnc1-c1sccc1C`
ZINC6499142 ZINC	1.000	389.4 Da LogP 3.39 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1c…`
ZINC6499143 ZINC	1.000	389.4 Da LogP 3.39 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1cc…`
ZINC6535578 ZINC	1.000	334.2 Da LogP 3.71 TPSA 57.7	✓ Ro5	✓ Clean	`Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1`
ZINC8818312 ZINC	1.000	420.4 Da LogP 3.47 TPSA 102.1	✓ Ro5	✓ Clean	`COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2…`
ZINC8818313 ZINC	1.000	420.4 Da LogP 3.47 TPSA 102.1	✓ Ro5	✓ Clean	`COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C…`
ZINC8877556 ZINC	1.000	429.5 Da LogP 2.97 TPSA 106.3	✓ Ro5	✓ Clean	`Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=…`
ZINC897244 ZINC	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
ZINC897245 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC43206319 ZINC	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
ZINC79016947 ZINC	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O…`
ZINC79016957 ZINC	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=…`
ZINC2110435 ZINC	0.960	354.4 Da LogP 3.77 TPSA 89.9	✓ Ro5	Alert	`Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCC3`
ZINC2314465 ZINC	0.889	388.2 Da LogP 1.14 TPSA 133.5	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCCCOc1ccccc1P(=O)(O)O`
ZINC2566639 ZINC	0.852	374.2 Da LogP 0.75 TPSA 133.5	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCCOc1ccccc1P(=O)(O)O`
ZINC100186474 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@@H](c1cccnc1)[C@@H]1[C@@H](S2…`
ZINC100186477 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@@H](S2)…`
ZINC100186480 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@@H](c1cccnc1)[C@H]1[C@@H]3CC[…`
ZINC100186483 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@@H]3CC[C…`
ZINC102836791 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@H]3CC[C@…`
ZINC104075548 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@H]3CC[C…`
ZINC169688742 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@H]3CC[C@…`
ZINC239403263 ZINC	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@H]3CC[C…`
ZINC4040964 ZINC	0.846	371.4 Da LogP 3.26 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1cc…`
ZINC4040969 ZINC	0.846	371.4 Da LogP 3.26 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1c…`

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_31849

Strong target candidate with converging metabolic, structural and chemical evidence.

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 · FPocket

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence