Protein profile

PA2272

penicillin-binding protein 3A

Genome: NC_002516.2

Gene: pbpC PA2272 Structure source: AlphaFold UniProt Q9I1K1

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Amino acids 565

Annotations 12

Features 22

PDB binders 24

Druggability 0.369

Overview

Basic information about this protein and its source genome.

Accession: PA2272
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pbpC PA2272
Status: annotated
Amino acids: 565
Structure source: AlphaFold

3.4.16.4

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system. GO:0008955 Catalysis of the reaction: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n)-di-trans,octa-cis-undecaprenyl diphosphate + beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate = [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n+1)-di-trans-octa-cis-undecaprenyl diphosphate + di-trans,octa-cis-undecaprenyl diphosphate + H+. GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine. GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis. GO:0000917 The assembly and arrangement of a septum that spans the plasma membrane interface between progeny cells following cytokinesis. The progeny cells that form a division septum are not able to exchange intracellular material.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.369

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

3.4.16.4

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.
GO:0008955 Catalysis of the reaction: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n)-di-trans,octa-cis-undecaprenyl diphosphate + beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate = [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n+1)-di-trans-octa-cis-undecaprenyl diphosphate + di-trans,octa-cis-undecaprenyl diphosphate + H+.
GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine.
GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.
GO:0000917 The assembly and arrangement of a septum that spans the plasma membrane interface between progeny cells following cytokinesis. The progeny cells that form a division septum are not able to exchange intracellular material.
GO:0043093 A cytokinesis process that involves a set of conserved proteins including FtsZ, and results in the formation of two similarly sized and shaped cells.
GO:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0008360 Any process that modulates the surface configuration of a cell.
GO:0051301 The process resulting in division and partitioning of components of a cell to form more cells; may or may not be accompanied by the physical separation of a cell into distinct, individually membrane-bounded daughter cells.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	565	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
218	542	Gene3D	G3DSA:3.30.450.330	-
74	142	Gene3D	G3DSA:1.10.150.770	-
49	216	SUPERFAMILY	SSF56519	Penicillin binding protein dimerisation domain
49	216	InterPro	IPR036138	Penicillin-binding protein, dimerisation domain superfamily
21	25	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
53	201	Pfam	PF03717	Penicillin-binding Protein dimerisation domain
53	201	InterPro	IPR005311	Penicillin-binding protein, dimerisation domain
1	558	Hamap	MF_02080	Peptidoglycan D,D-transpeptidase FtsI [ftsI].
1	558	InterPro	IPR037532	Peptidoglycan D,D-transpeptidase FtsI
10	20	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
217	545	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
217	545	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
23	216	Gene3D	G3DSA:3.90.1310.10	-
242	538	Pfam	PF00905	Penicillin binding protein transpeptidase domain
242	538	InterPro	IPR001460	Penicillin-binding protein, transpeptidase
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
3	552	PANTHER	PTHR30627	PEPTIDOGLYCAN D,D-TRANSPEPTIDASE
1	25	Phobius	SIGNAL_PEPTIDE	Signal peptide region
278	458	Gene3D	G3DSA:3.40.710.10	-
278	458	InterPro	IPR012338	Beta-lactamase/transpeptidase-like

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2272	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.369
5				0.223
3				0.203

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.

75 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
0W0	4FSF	Q51504	672.6 Da LogP -2.06 TPSA 328.0	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
3LB	4WEJ	A0A0M3KKZ3	802.8 Da LogP -2.82 TPSA 342.9	3 viol.	✓ Clean	`CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C…`
3LC	4WEK	A0A0M3KKZ4	788.8 Da LogP -2.41 TPSA 342.9	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
3LE	4WEL	A0A0M3KKZ3	776.8 Da LogP -2.57 TPSA 342.9	3 viol.	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
59F	5DF8	Q51504	535.6 Da LogP -0.73 TPSA 185.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)…`
59H	5DF7	Q51504	463.5 Da LogP 0.04 TPSA 156.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
59J	5DF9	Q51504	549.6 Da LogP -0.36 TPSA 206.0	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)…`
AXL	6I1E	G3XD46	367.4 Da LogP -0.03 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
AZR	3PBS	Q51504	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)/…`
CAZ	3PBO	G3XD46	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…`
CB9	3OCL	Q51504	380.4 Da LogP 0.43 TPSA 132.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2c…`
CTJ	3OCN	Q51504	549.6 Da LogP -0.02 TPSA 197.2	2 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
IM2	3PBQ	G3XD46	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…`
JPP	4KQO	G3XD46	519.6 Da LogP -0.29 TPSA 165.2	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`
MER	3PBR	G3XD46	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…`
ODZ	6Y6U	G3XD46	263.3 Da LogP 1.47 TPSA 86.6	✓ Ro5	✓ Clean	`C[C@](CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O`
OEE	6Y6Z	G3XD46	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@](CC(=C)O)(C=O)NC(=O)OC(C)(C)C`
PFV	4L0L	Q51504	634.6 Da LogP -2.64 TPSA 314.0	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
R7G	6VOT	G3XD46	688.6 Da LogP -2.02 TPSA 303.5	3 viol.	Alert	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CN…`
RB6	6VJE	G3XD46	536.6 Da LogP -1.50 TPSA 212.2	3 viol.	✓ Clean	`C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H]…`
TJ7	6UN1	G3XD46	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…`
UE1	3PBT	G3XD46	715.7 Da LogP -5.06 TPSA 355.7	3 viol.	✓ Clean	`CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H]…`
VPP	4KQQ	G3XD46	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…`
XT8	6UN3	G3XD46	386.5 Da LogP 0.49 TPSA 132.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`

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
CHEMBL1359	C3TQQ7	—	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`

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
ZINC21984184	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204572	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204573	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC28636621	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC3808779	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44672480	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44675971	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[…`
ZINC5736072	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736130	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC95486475	0.652	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)…`
ZINC72481794	0.611	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C=C[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C`
ZINC72481795	0.611	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C`
ZINC2569283	0.609	335.3 Da LogP -0.08 TPSA 127.2	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)C1…`
ZINC4556304	0.609	335.3 Da LogP -0.08 TPSA 127.2	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O`
ZINC11616761	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC1530561	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC2121453	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC3830260	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)…`
ZINC3830261	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC3830262	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC4097284	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC4534031	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC255982699	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC255982700	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC34064296	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC34064298	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34064299	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34648375	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=…`
ZINC34648377	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC82265534	0.579	207.3 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)Cc1ccc(O)cc1`
ZINC39022681	0.575	263.3 Da LogP 2.71 TPSA 55.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@](C)(C=O)Cc1ccccc1`
ZINC39022682	0.575	263.3 Da LogP 2.71 TPSA 55.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@](C)(C=O)Cc1ccccc1`
ZINC72481777	0.568	213.3 Da LogP 2.04 TPSA 55.4	✓ Ro5	✓ Clean	`C=C[C@](C)(CC=O)NC(=O)OC(C)(C)C`
ZINC72481778	0.568	213.3 Da LogP 2.04 TPSA 55.4	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC=O)NC(=O)OC(C)(C)C`
ZINC21297226	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(O/N=C(\C(=O)O)c1csc(N)n1)C(=O)O`
ZINC21992425	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(O/N=C(/C(=O)O)c1csc(N)n1)C(=O)O`
ZINC256007020	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(ON=C(C(=O)O)c1csc(N)n1)C(=O)O`
ZINC72481991	0.553	228.3 Da LogP 1.33 TPSA 81.4	✓ Ro5	✓ Clean	`C=C[C@](C)(CC(N)=O)NC(=O)OC(C)(C)C`
ZINC72481992	0.553	228.3 Da LogP 1.33 TPSA 81.4	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC(N)=O)NC(=O)OC(C)(C)C`
ZINC137339669	0.552	353.8 Da LogP 0.60 TPSA 107.0	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)Cl)c2ccc(O)cc2)C(=O)C…`
ZINC15021194	0.550	271.3 Da LogP 0.90 TPSA 114.9	✓ Ro5	Alert	`CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1`
ZINC15848211	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC16958002	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC256010240	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC256010241	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N…`
ZINC256010242	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC3830263	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC3830264	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
ZINC3830266	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC4676362	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc…`

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.