Protein target profile

KP13_03128

Beta-lactamase CTX-M-2

Genome: KpKP13 Gene: blaCTX AHE47311.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A291R8D1

Export view

Length 291

Pocket druggability 0.513

Direct ligand evidence 0 108 total records

Functional annotation 1 EC 4 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

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: 0.7% 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: 93.53 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.513

Structure A0A291R8D1

Pocket Pocket 6

P2Rank 0.38

Structure A0A291R8D1

Pocket Pocket 1

ColabFold model

FPocket 0.385 · Pocket 2

P2Rank 0.343 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 31 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

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

Sequence

UniProt A0A291R8D1

Chemistry

ChEMBL TAZ ChEMBL CHEMBL1689063 ChEMBL J01 ChEMBL CHEMBL3989959 ChEMBL 3GK ChEMBL CHEMBL3301605

Sequence

Primary amino-acid sequence viewer.

MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAESRRDILAAAAKIVTHGF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.2.6

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.

33 records

Show feature table

Start	End	DB	Term	Name
32	288	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
32	288	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
50	264	Pfam	PF13354	Beta-lactamase enzyme family
50	264	InterPro	IPR045155	Beta-lactamase class A, catalytic domain
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	10	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	30	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	30	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	28	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
29	291	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
207	222	PRINTS	PR00118	Beta-lactamase class A signature
207	222	InterPro	IPR000871	Beta-lactamase, class-A
36	60	PRINTS	PR00118	Beta-lactamase class A signature
36	60	InterPro	IPR000871	Beta-lactamase, class-A
67	84	PRINTS	PR00118	Beta-lactamase class A signature
67	84	InterPro	IPR000871	Beta-lactamase, class-A
145	169	PRINTS	PR00118	Beta-lactamase class A signature
145	169	InterPro	IPR000871	Beta-lactamase, class-A
171	196	PRINTS	PR00118	Beta-lactamase class A signature
171	196	InterPro	IPR000871	Beta-lactamase, class-A
224	239	PRINTS	PR00118	Beta-lactamase class A signature
224	239	InterPro	IPR000871	Beta-lactamase, class-A
109	134	PRINTS	PR00118	Beta-lactamase class A signature
109	134	InterPro	IPR000871	Beta-lactamase, class-A
22	291	Gene3D	G3DSA:3.40.710.10	-
22	291	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
23	43	Coils	Coil	Coil
22	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
11	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
69	84	ProSitePatterns	PS00146	Beta-lactamase class-A active site.
69	84	InterPro	IPR023650	Beta-lactamase, class-A active site
3	287	PANTHER	PTHR35333	BETA-LACTAMASE
3	287	InterPro	IPR000871	Beta-lactamase, class-A

3D structure

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

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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 #6

0.513

Likely same site as P2Rank 4 5.5 Å 6 shared residues 75% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.38

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.011

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.006

Show in viewer

Surrounding area

Site 4 P2Rank #4

0.006

Likely same site as FPocket 6 5.5 Å 6 shared residues 75% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A291R8D1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03128	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.

108 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 58 records from similar proteins

Structural ligands 52 0 loaded crystals

Measured bioactivity 6 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0J6 PDB via homolog 305.3 Da · LogP 2.00 · TPSA 112.2 Open detail RCSB PDB

0J7 PDB via homolog Detail RCSB PDB

0JB PDB via homolog Detail RCSB PDB

1CE PDB via homolog Detail RCSB PDB

2GK 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
0J6 RCSB PDB	4DE1	Q9L5C8	305.3 Da LogP 2.00 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4`
0J7 RCSB PDB	4DDS	Q9L5C8	343.4 Da LogP 2.58 TPSA 109.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4ncccn4`
0JB RCSB PDB	4DE0	Q9L5C8	305.3 Da LogP 2.00 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nnn4`
1CE RCSB PDB	3G34	Q9L5C8	288.3 Da LogP 0.90 TPSA 89.4	✓ Ro5	✓ Clean	`C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1`
2GK RCSB PDB	4LEN	Q9L5C8	248.1 Da LogP 0.68 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O`
3G3 RCSB PDB	3G32	Q9L5C8	243.2 Da LogP 0.04 TPSA 91.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3`
4D6 RCSB PDB	6V7H	Q9L5C7	297.1 Da LogP 0.45 TPSA 95.9	✓ Ro5	✓ Clean	`B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O`
5VR RCSB PDB	5FA7	Q9EXV5	324.3 Da LogP -2.53 TPSA 154.1	✓ Ro5	✓ Clean	`CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O`
5VW RCSB PDB	5FAO	Q9EXV5	352.4 Da LogP -2.29 TPSA 146.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H…`
602 RCSB PDB	5FAP	Q9EXV5	365.4 Da LogP -3.33 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O…`
7G4 RCSB PDB	6VNU	Q9L5C7	231.3 Da LogP 3.38 TPSA 0.0	✓ Ro5	✓ Clean	`C12C3[Ru]1456789(C2C4C53)C1C6C7C8C91`
8CY RCSB PDB	5UJO	Q9L5C8	536.5 Da LogP 0.38 TPSA 132.8	1 viol.	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23…`
AZR RCSB PDB	5KSC	Q47066	437.5 Da LogP -1.23 TPSA 210.4	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
BZB RCSB PDB	4BD1	Q47066	178.0 Da LogP 0.58 TPSA 40.5	✓ Ro5	✓ Clean	`B(c1cc2ccccc2s1)(O)O`
CAZ RCSB PDB	2ZQD	Q47066	469.5 Da LogP 0.15 TPSA 193.6	1 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
CB4 RCSB PDB	1YLY	Q9L5C7	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`
CE3 RCSB PDB	6C79	Q47066	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O…`
CE4 RCSB PDB	6CYU	Q9L5C8	413.4 Da LogP -0.20 TPSA 176.6	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=…`
CEF RCSB PDB	1IYO	Q47066	397.4 Da LogP -0.09 TPSA 156.3	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)…`
CEO RCSB PDB	2ZQ9	Q47066	338.4 Da LogP 1.13 TPSA 95.8	✓ Ro5	✓ Clean	`C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2ccc…`
CEP RCSB PDB	1IYP	Q47066	398.5 Da LogP 0.54 TPSA 121.8	✓ Ro5	✓ Clean	`COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2ccc…`
CLS RCSB PDB	2ZQ9	Q47066	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
DN3 RCSB PDB	4DE2	Q9L5C8	322.4 Da LogP 2.18 TPSA 86.8	✓ Ro5	✓ Clean	`CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3`
DN6 RCSB PDB	4DDY	Q9L5C8	333.3 Da LogP 3.14 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)C(F)(F)F)c3[nH]nnn3`
DN8 RCSB PDB	4DE3	Q9L5C8	344.2 Da LogP 2.88 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3`
F13 RCSB PDB	3G35	Q9L5C8	283.3 Da LogP 2.26 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3`
G30 RCSB PDB	3G30	Q9L5C8	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F`
GF1 RCSB PDB	3G31	Q9L5C8	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
GF4 RCSB PDB	3G2Y	Q9L5C8	194.2 Da LogP -0.45 TPSA 92.2	✓ Ro5	✓ Clean	`CCC1=C(NN(C1=O)c2[nH]nnn2)C`
GZ2 RCSB PDB	3G2Z	Q9L5C8	179.2 Da LogP 0.25 TPSA 83.6	✓ Ro5	✓ Clean	`C1CC(=CC(=O)C1)Nc2[nH]nnn2`
J1X RCSB PDB	6OOJ	Q9L5C7	399.3 Da LogP 3.32 TPSA 101.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4…`
J84 RCSB PDB	6MD8	Q9L5C7	296.1 Da LogP 1.94 TPSA 98.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N`
JSC RCSB PDB	4XXR	Q9L5C7	538.5 Da LogP 0.25 TPSA 132.8	1 viol.	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=O…`
JSD RCSB PDB	4XXR	Q9L5C7	494.5 Da LogP 0.80 TPSA 95.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)CNC(=O)CCC(=O)C23[C]4[Ru]2…`
JSE RCSB PDB	4XXR	Q9L5C7	538.5 Da LogP 0.25 TPSA 132.8	1 viol.	✓ Clean	`CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=…`
LSI RCSB PDB	5UJO	Q9L5C8	527.6 Da LogP 2.85 TPSA 103.8	1 viol.	✓ Clean	`CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34C5[R…`
MZV RCSB PDB	6OOK	Q9L5C7	410.4 Da LogP 4.20 TPSA 96.5	✓ Ro5	✓ Clean	`c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c…`
NBF RCSB PDB	1YMS	Q9L5C8	273.1 Da LogP 0.98 TPSA 78.8	✓ Ro5	✓ Clean	`B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O`
NXL RCSB PDB	6GTH	A0A0H3H219	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`
OP0 RCSB PDB	4X69	Q47066	326.3 Da LogP -2.69 TPSA 160.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN`
PNK RCSB PDB	3HVF	Q9L5C8	352.4 Da LogP 0.69 TPSA 115.7	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccc…`
PNM RCSB PDB	5KMW	Q47066	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…`
PNN RCSB PDB	5KMW	Q47066	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccc…`
R6Z RCSB PDB	6OOF	Q9L5C7	401.3 Da LogP 2.32 TPSA 138.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3…`
SM2 RCSB PDB	1YM1	Q9L5C8	319.1 Da LogP 0.86 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
SPA RCSB PDB	2ZQ9	Q47066	142.2 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(sc1)CC(=O)O`
TDJ RCSB PDB	6VNU	Q9L5C7	534.5 Da LogP 0.51 TPSA 133.1	1 viol.	✓ Clean	`C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC…`
TJ7 RCSB PDB	6UNB	Q9L5C7	416.5 Da LogP 0.47 TPSA 142.0	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2…`
WPP RCSB PDB	3Q07	Q9L5C8	517.6 Da LogP -0.24 TPSA 156.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`
WXM RCSB PDB	6V7H	Q9L5C7	314.1 Da LogP -0.11 TPSA 116.1	✓ Ro5	✓ Clean	`[B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(…`
X57 RCSB PDB	6VHS	Q9L5C7	275.2 Da LogP -1.47 TPSA 122.0	✓ Ro5	✓ Clean	`CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O…`
YPP RCSB PDB	3Q07	Q9L5C8	535.6 Da LogP -0.41 TPSA 185.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[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
TAZ ChEMBL	Q9EXV5	8.70 ~2.0 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…`
CHEMBL1689063 ChEMBL	Q9L5C7	8.52 ~3.0 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`
J01 ChEMBL	Q9EXV5	8.05 ~8.9 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`
CHEMBL3989959 ChEMBL	Q9L5C7	8.00 ~10.0 nM	324.3 Da LogP -2.00 TPSA 151.5	✓ Ro5	✓ Clean	`NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
3GK ChEMBL	Q9L5C7	7.07 ~85.1 nM	373.3 Da LogP 3.01 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n…`
CHEMBL3301605 ChEMBL	Q9EXV5	—	366.4 Da LogP -1.97 TPSA 159.8	✓ Ro5	✓ Clean	`O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`

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
ZINC100441634 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[…`
ZINC100826841 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C…`
ZINC100826844 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C…`
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(…`
ZINC1530218 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC1718678 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC1764099 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)…`
ZINC2317458 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
ZINC239402803 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[…`
ZINC242495760 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)…`
ZINC252606119 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C…`
ZINC252606121 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C…`
ZINC252606123 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)…`
ZINC2572643 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC2573369 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@…`
ZINC3642681 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
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(=…`
ZINC3830437 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC3830438 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC3830439 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC3830440 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC3830507 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
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…`
ZINC3871699 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC3871700 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC3871701 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC3871702 ZINC	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC4105014 ZINC	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105015 ZINC	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105016 ZINC	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105017 ZINC	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1cc(F)ccc1F)[C@H]1C[C@H]1C(=O)O`
ZINC4155964 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
ZINC4155968 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@…`
ZINC4468780 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC4511491 ZINC	1.000	288.3 Da LogP 0.90 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3`
ZINC4517167 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC4836878 ZINC	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[…`
ZINC5223872 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC5223879 ZINC	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=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…`
ZINC32592920 ZINC	0.978	302.4 Da LogP 1.29 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCCC3`
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)(=…`
ZINC4511492 ZINC	0.956	274.3 Da LogP 0.51 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCC3`

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.