Protein profile

KP13_01798

Acyl-[acyl-carrier-protein]--UDP-N- acetylglucosamine O-acyltransferase

Genome: KpKP13

Gene: lpxA AHE46238.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMW8

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Amino acids 262

Annotations 7

Features 25

PDB binders 20

Druggability 0.561

Overview

Basic information about this protein and its source genome.

Accession: KP13_01798
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: lpxA AHE46238.1
Status: annotated
Amino acids: 262
Structure source: AlphaFold + ColabFold

2.3.1.129

GO:0008780 Catalysis of the reaction: a (3R)-hydroxyacyl-[ACP] + UDP-N-acetyl-alpha-D-glucosamine = a UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-alpha-D-glucosamine + holo-[ACP]. GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2. GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.

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 (%): 90.458
DEG E-value: 1.2100000000000002e-179
Localization: Cytoplasmic
ColabFold pLDDT: 98.5

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 0.561

Structure A0A0H3GMW8

Pocket Pocket 7

P2Rank 0.284

Structure A0A0H3GMW8

Pocket Pocket 1

ColabFold model

FPocket 0.811 · Pocket 1

P2Rank 0.294 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 169 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.3.1.129

Gene Ontology (GO)

GO:0008780 Catalysis of the reaction: a (3R)-hydroxyacyl-[ACP] + UDP-N-acetyl-alpha-D-glucosamine = a UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-alpha-D-glucosamine + holo-[ACP].
GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2.
GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
1	196	Gene3D	G3DSA:2.160.10.10	Hexapeptide repeat proteins
8	260	CDD	cd03351	LbH_UDP-GlcNAc_AT
8	260	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
5	262	Hamap	MF_00387	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase [lpxA].
5	262	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
1	196	FunFam	G3DSA:2.160.10.10:FF:000003	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
1	262	SUPERFAMILY	SSF51161	Trimeric LpxA-like enzymes
1	262	InterPro	IPR011004	Trimeric LpxA-like superfamily
20	48	ProSitePatterns	PS00101	Hexapeptide-repeat containing-transferases signature.
20	48	InterPro	IPR018357	Hexapeptide transferase, conserved site
4	259	PANTHER	PTHR43480	ACYL-[ACYL-CARRIER-PROTEIN]--UDP-N-ACETYLGLUCOSAMINE O-ACYLTRANSFERASE
4	259	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
197	262	FunFam	G3DSA:1.20.1180.10:FF:000001	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
153	181	ProSitePatterns	PS00101	Hexapeptide-repeat containing-transferases signature.
153	181	InterPro	IPR018357	Hexapeptide transferase, conserved site
8	260	NCBIfam	TIGR01852	acyl-ACP--UDP-N-acetylglucosamine O-acyltransferase
197	262	Gene3D	G3DSA:1.20.1180.10	-
197	262	InterPro	IPR037157	UDP-N-acetylglucosamine O-acyltransferase, C-terminal domain superfamily
180	261	Pfam	PF13720	Udp N-acetylglucosamine O-acyltransferase; Domain 2
180	261	InterPro	IPR029098	UDP N-acetylglucosamine O-acyltransferase, C-terminal
17	52	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
17	52	InterPro	IPR001451	Hexapeptide repeat
109	143	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
109	143	InterPro	IPR001451	Hexapeptide repeat
5	262	PIRSF	PIRSF000456	UDP-GlcNAc_acltr

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_A0A0H3GMW8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01798	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				0.561
1				0.484

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.42	0.123
2				0.68	0.001

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				0.811

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				2.33	0.06
2				1.98	0.042

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.

70 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
O5D	6P9T	P0A722	441.9 Da LogP 3.11 TPSA 106.4	✓ Ro5	✓ Clean	`Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4c(c…`
O5G	6P9S	P0A722	392.5 Da LogP 2.87 TPSA 80.3	✓ Ro5	✓ Clean	`Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4cccc…`
O5J	6P9P	P0A722	400.4 Da LogP 3.37 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)CN2C(=O)C(NC2=O)(c3ccccc3)c4cc…`
O5M	6P9R	P0A722	380.4 Da LogP 3.00 TPSA 71.1	✓ Ro5	✓ Clean	`Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4cccc…`
O5P	6P9Q	P0A722	362.4 Da LogP 2.86 TPSA 71.1	✓ Ro5	✓ Clean	`Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4cccc…`
PE5	4R36	Q5LH16	398.5 Da LogP 0.13 TPSA 94.1	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCOCCO`
PG0	4R36	Q5LH16	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PO3	6OSS	B4F258	79.0 Da LogP -1.64 TPSA 63.2	✓ Ro5	✓ Clean	`[O-][P-](=O)[O-]`
Q5G	6UEG	A6V1E4	324.4 Da LogP 0.47 TPSA 109.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O`
Q5M	6UEE	A6V1E4	228.2 Da LogP 2.89 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2C(=O)CCC(=O)O`
U20	2QIA	P0A722	833.7 Da LogP -0.43 TPSA 332.2	3 viol.	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@…`
U21	2QIV	P0A722	777.6 Da LogP -1.99 TPSA 332.2	3 viol.	✓ Clean	`CCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H](…`
UD1	2JF3	P0A722	607.4 Da LogP -4.65 TPSA 305.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@]…`
VFE	7OJ6	Q9X6P4	429.9 Da LogP 2.79 TPSA 80.1	✓ Ro5	✓ Clean	`CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl`
VFN	7OK1	Q9X6P4	413.9 Da LogP 3.50 TPSA 109.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)…`
VFT	7OKA	Q9X6P4	396.9 Da LogP 4.26 TPSA 72.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)…`
VFW	7OJW	Q9X6P4	407.5 Da LogP 1.98 TPSA 89.3	✓ Ro5	✓ Clean	`CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC`
VFZ	7OKB	A0A069Q726	405.9 Da LogP 2.31 TPSA 118.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)CC3=CNC(=O)C=C3…`
VGQ	7OJY	A6V1E4	414.9 Da LogP 3.62 TPSA 103.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)…`
VJE	7OJQ	Q9X6P4	412.9 Da LogP 4.22 TPSA 83.0	✓ Ro5	✓ Clean	`Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl`

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).

No ChEMBL hits found through similar proteins.

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC236510	1.000	228.2 Da LogP 2.89 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1cccc2ccccc12`
ZINC25105579	1.000	324.4 Da LogP 0.47 TPSA 109.9	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CN(C(=O)CSCCC(=O)O)c2ccccc2O1`
ZINC25105584	1.000	324.4 Da LogP 0.47 TPSA 109.9	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CN(C(=O)CSCCC(=O)O)c2ccccc2O1`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6589034	1.000	400.4 Da LogP 3.37 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O…`
ZINC14138681	0.881	460.5 Da LogP 3.39 TPSA 94.2	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)…`
ZINC2378696	0.828	242.3 Da LogP 3.28 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)c1cccc2ccccc12`
ZINC9223312	0.804	448.5 Da LogP 3.52 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(F)c…`
ZINC2378697	0.800	256.3 Da LogP 3.67 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)c1cccc2ccccc12`
ZINC8988489	0.792	480.5 Da LogP 4.54 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc4ccc…`
ZINC2621499	0.787	414.5 Da LogP 3.76 TPSA 75.7	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=…`
ZINC7653595	0.787	400.4 Da LogP 3.37 TPSA 75.7	✓ Ro5	✓ Clean	`COc1cccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=…`
ZINC9223311	0.787	464.9 Da LogP 4.04 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(Cl)…`
ZINC3337714	0.780	370.4 Da LogP 3.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1`
ZINC2243634	0.774	284.4 Da LogP 4.45 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCC(=O)c1cccc2ccccc12`
ZINC2378699	0.774	270.3 Da LogP 4.06 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCC(=O)c1cccc2ccccc12`
ZINC8930266	0.771	458.5 Da LogP 3.94 TPSA 84.9	✓ Ro5	✓ Clean	`CCc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)…`
ZINC9982021	0.771	474.5 Da LogP 3.78 TPSA 94.2	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC…`
ZINC13131714	0.740	487.5 Da LogP 3.34 TPSA 114.0	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(NC(…`
ZINC9245830	0.740	472.5 Da LogP 4.33 TPSA 84.9	✓ Ro5	✓ Clean	`CCCc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC…`
ZINC2653258	0.735	430.5 Da LogP 3.38 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O…`
ZINC3344665	0.735	436.4 Da LogP 3.97 TPSA 75.7	✓ Ro5	✓ Clean	`O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(OC…`
ZINC6587679	0.733	388.4 Da LogP 3.50 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)…`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC6225174	0.723	398.5 Da LogP 3.93 TPSA 66.5	✓ Ro5	✓ Clean	`CCc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O…`
ZINC13015267	0.717	449.3 Da LogP 4.13 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Br…`
ZINC2653259	0.717	404.9 Da LogP 4.02 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Cl…`
ZINC8930236	0.712	486.6 Da LogP 4.90 TPSA 84.9	✓ Ro5	✓ Clean	`CC[C@@H](C)c1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(…`
ZINC8930237	0.712	486.6 Da LogP 4.90 TPSA 84.9	✓ Ro5	✓ Clean	`CC[C@H](C)c1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c…`
ZINC13014274	0.706	464.9 Da LogP 4.04 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cccc(Cl…`
ZINC13018210	0.706	466.4 Da LogP 3.66 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(F)c…`
ZINC3337282	0.706	430.5 Da LogP 3.38 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O…`
ZINC9168273	0.706	434.9 Da LogP 4.03 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O…`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC13040829	0.700	464.9 Da LogP 4.04 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccccc3C…`
ZINC1715395	0.700	214.2 Da LogP 2.50 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CC(=O)c1cccc2ccccc12`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC7015044	0.700	415.4 Da LogP 3.13 TPSA 87.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=…`
ZINC44866344	0.696	266.3 Da LogP 0.63 TPSA 72.6	✓ Ro5	✓ Clean	`CSCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21`
ZINC44866348	0.696	266.3 Da LogP 0.63 TPSA 72.6	✓ Ro5	✓ Clean	`CSCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21`
ZINC8621455	0.694	427.5 Da LogP 3.32 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3…`
ZINC8718589	0.694	448.5 Da LogP 2.77 TPSA 100.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccc…`

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.