Protein profile

PA3644

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

Genome: NC_002516.2

Gene: lpxA PA3644 Structure source: AlphaFold UniProt Q9X6P4

Export view

Amino acids 258

Annotations 8

Features 21

PDB binders 22

Druggability 0.752

Overview

Basic information about this protein and its source genome.

Accession: PA3644
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: lpxA PA3644
Status: annotated
Amino acids: 258
Structure source: AlphaFold

2.3.1.129

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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: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. GO:0009103 The chemical reactions and pathways resulting in the formation of lipopolysaccharides, any of a group of related, structurally complex components of the outer membrane of Gram-negative bacteria. 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.

Target profile

Computed evidence for target prioritization.

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

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 0.752

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.3.1.129

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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: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.
GO:0009103 The chemical reactions and pathways resulting in the formation of lipopolysaccharides, any of a group of related, structurally complex components of the outer membrane of Gram-negative bacteria.
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
4	256	NCBIfam	TIGR01852	acyl-ACP--UDP-N-acetylglucosamine O-acyltransferase
4	256	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
4	256	CDD	cd03351	LbH_UDP-GlcNAc_AT
1	191	Gene3D	G3DSA:2.160.10.10	Hexapeptide repeat proteins
193	258	FunFam	G3DSA:1.20.1180.10:FF:000001	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
4	32	ProSitePatterns	PS00101	Hexapeptide-repeat containing-transferases signature.
4	32	InterPro	IPR018357	Hexapeptide transferase, conserved site
2	257	PANTHER	PTHR43480	ACYL-[ACYL-CARRIER-PROTEIN]--UDP-N-ACETYLGLUCOSAMINE O-ACYLTRANSFERASE
2	257	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
3	258	SUPERFAMILY	SSF51161	Trimeric LpxA-like enzymes
3	258	InterPro	IPR011004	Trimeric LpxA-like superfamily
1	192	FunFam	G3DSA:2.160.10.10:FF:000003	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
193	258	Gene3D	G3DSA:1.20.1180.10	-
193	258	InterPro	IPR037157	UDP-N-acetylglucosamine O-acyltransferase, C-terminal domain superfamily
105	137	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
105	137	InterPro	IPR001451	Hexapeptide repeat
176	256	Pfam	PF13720	Udp N-acetylglucosamine O-acyltransferase; Domain 2
176	256	InterPro	IPR029098	UDP N-acetylglucosamine O-acyltransferase, C-terminal
1	258	Hamap	MF_00387	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase [lpxA].
1	258	InterPro	IPR010137	Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
1	258	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...

Legend High Medium Low

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 PA3644	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				0.752

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.

72 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
VFE	7OJ6	429.9 Da LogP 2.79 TPSA 80.1	✓ Ro5	✓ Clean	`CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl`
VFN	7OK1	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	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	407.5 Da LogP 1.98 TPSA 89.3	✓ Ro5	✓ Clean	`CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC`
VJE	7OJQ	412.9 Da LogP 4.22 TPSA 83.0	✓ Ro5	✓ Clean	`Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl`

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`
S2N	3I3A	Q8EZA6	570.7 Da LogP 2.91 TPSA 171.5	1 viol.	✓ Clean	`CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(…`
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	5DG3	A6V1E4	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](…`
U22	3I3X	Q8EZA6	804.7 Da LogP -1.63 TPSA 335.0	3 viol.	✓ Clean	`CCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@H](O[C@@H…`
UD1	5DEP	A6V1E4	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@@]…`
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)…`

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.