Protein profile

KP13_03339

Penicillin-binding protein 2

Genome: KpKP13

Gene: AHE45718.1 mrdA Structure source: AlphaFold + ColabFold UniProt A0A0H3GTX1

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Amino acids 633

Annotations 10

Features 24

PDB binders 25

Druggability 0.315

Overview

Basic information about this protein and its source genome.

Accession: KP13_03339
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45718.1 mrdA
Status: annotated
Amino acids: 633
Structure source: AlphaFold + ColabFold

3.4.16.4

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system. GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine. 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:0071972 Catalysis of the reaction: 2 a peptidoglycan dimer (tetrapeptide) + 3 H2O = a peptidoglycan tetramer with L,D cross-links (L-Lys-D-Asn-L-Lys) + di-trans,poly-cis-undecaprenyl diphosphate + 4 D-alanine.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 93.207
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.36

Selected Druggability evidence

AlphaFold / UniProt model

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 0.315

Structure A0A0H3GTX1

Pocket Pocket 7

P2Rank 0.724

Structure A0A0H3GTX1

Pocket Pocket 1

ColabFold model

FPocket 0.137 · Pocket 7

P2Rank 0.916 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

3.4.16.4

Gene Ontology (GO)

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.
GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine.
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:0071972 Catalysis of the reaction: 2 a peptidoglycan dimer (tetrapeptide) + 3 H2O = a peptidoglycan tetramer with L,D cross-links (L-Lys-D-Asn-L-Lys) + di-trans,poly-cis-undecaprenyl diphosphate + 4 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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
3	616	Hamap	MF_02081	Peptidoglycan D,D-transpeptidase MrdA [mrdA].
3	616	InterPro	IPR017790	Penicillin-binding protein 2
64	239	Pfam	PF03717	Penicillin-binding Protein dimerisation domain
64	239	InterPro	IPR005311	Penicillin-binding protein, dimerisation domain
21	43	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	248	Gene3D	G3DSA:3.90.1310.10	-
249	619	Gene3D	G3DSA:3.40.710.10	-
249	619	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
254	611	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
254	611	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
15	619	PANTHER	PTHR30627	PEPTIDOGLYCAN D,D-TRANSPEPTIDASE
152	248	FunFam	G3DSA:3.90.1310.10:FF:000001	Peptidoglycan D,D-transpeptidase MrdA
21	40	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
85	160	FunFam	G3DSA:3.30.1390.30:FF:000001	Peptidoglycan D,D-transpeptidase MrdA
41	633	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
19	612	NCBIfam	TIGR03423	penicillin-binding protein 2
19	612	InterPro	IPR017790	Penicillin-binding protein 2
85	160	Gene3D	G3DSA:3.30.1390.30	-
56	253	SUPERFAMILY	SSF56519	Penicillin binding protein dimerisation domain
56	253	InterPro	IPR036138	Penicillin-binding protein, dimerisation domain superfamily
248	620	FunFam	G3DSA:3.40.710.10:FF:000004	Peptidoglycan D,D-transpeptidase MrdA
272	609	Pfam	PF00905	Penicillin binding protein transpeptidase domain
272	609	InterPro	IPR001460	Penicillin-binding protein, transpeptidase

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GTX1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03339	ColabFold	—	—	full sequence	—	Loaded

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
7				0.315

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	7.29	0.38
2	2.53	0.071
3	2.33	0.06
4	1.69	0.029
5	1.25	0.012

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	14.82	0.736
2	2.42	0.065
3	2.31	0.059
4	1.3	0.014

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.

79 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…`
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)…`
AI8	6MKI	Q9K3C9	607.7 Da LogP 1.24 TPSA 185.7	2 viol.	✓ Clean	`CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(…`
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…`
ET5	6G9S	P0AD65	334.3 Da LogP -0.93 TPSA 168.2	✓ Ro5	✓ Clean	`c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)…`
IM2	6MKF	A0A075Q0W3	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…`
NXL	6G9F	P0AD65	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`
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…`
PNM	6MKG	A0A075Q0W3	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…`
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	6G88	Q47759	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
CHEMBL4560540	P0AD65	8.00	316.3 Da LogP -0.76 TPSA 139.2	✓ Ro5	✓ Clean	`NC[C@@H]1C=C(c2cnco2)[C@@H]2CN1C(=O)N2OS(=O)(=O…`
CHEMBL2107817	P0AD65	6.23	287.2 Da LogP -4.86 TPSA 133.1	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].…`
CHEMBL1359	Q2TL65	—	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…`
CHEMBL530	P0AD65	—	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]…`

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
ZINC11677186	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](/N=C/N3CCCCCC3)C(=O)N2[C@@…`
ZINC12469558	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](/N=C\N3CCCCCC3)C(=O)N2[C@H]…`
ZINC13828187	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](/N=C/N3CCCCCC3)C(=O)N2[C@H…`
ZINC1536458	1.000	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@H]2CN[C@@H](C(=O)Nc3cccc(C(=O)O)c…`
ZINC1857573562	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C…`
ZINC2010421	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@@H]…`
ZINC2053528119	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@H]1…`
ZINC2053528120	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@@H]1…`
ZINC216618654	1.000	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…`
ZINC242543275	1.000	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c…`
ZINC242543276	1.000	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…`
ZINC242543277	1.000	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…`
ZINC3830206	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]…`
ZINC3830207	1.000	325.4 Da LogP 1.41 TPSA 73.2	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@@H…`
ZINC3918453	1.000	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…`
ZINC43769660	1.000	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@H]2CN[C@@H](C(=O)Nc3cccc(C(=O)O)c3…`
ZINC43769661	1.000	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…`
ZINC43769662	1.000	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@H]2CN[C@@H](C(=O)Nc3cccc(C(=O)O)c…`
ZINC95486481	1.000	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3…`
ZINC1551650	0.816	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC33979726	0.816	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC3966153	0.816	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC9302239	0.816	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC13520637	0.720	352.4 Da LogP 0.69 TPSA 115.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@…`
ZINC5159702	0.698	381.5 Da LogP 1.45 TPSA 79.3	✓ Ro5	✓ Clean	`CC(=O)COC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC…`
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)…`
ZINC11616332	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N=CN3C…`
ZINC11616333	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](/N=C/N…`
ZINC13704173	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C\…`
ZINC1857622099	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3…`
ZINC1903864089	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3…`
ZINC1903864090	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N=CN3C…`
ZINC2010430	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](/N=C/N…`
ZINC3874699	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/…`
ZINC4214799	0.649	439.6 Da LogP 2.41 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/…`
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`
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…`
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(=…`

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.