Protein profile

PA3999

D-ala-D-ala-carboxypeptidase

Genome: NC_002516.2

Gene: GNQ48_15470 ALP65_01315 GUL26_00120 dacC dacA CAZ10_26335 L4V69_08330 PAERUG_P19_London_7_VIM_2_05_10_06697 PA3999 Structure source: AlphaFold UniProt Q9X6V7 UniProt G3XD74

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Amino acids 386

Annotations 9

Features 28

PDB binders 15

Druggability 0.371

Overview

Basic information about this protein and its source genome.

Accession: PA3999
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: GNQ48_15470 ALP65_01315 GUL26_00120 dacC dacA CAZ10_26335 L4V69_08330 PAERUG_P19_London_7_VIM_2_05_10_06697 PA3999
Status: annotated
Amino acids: 386
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: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: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.

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 0.371

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 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: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: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:0004180 Catalysis of the hydrolysis of a single C-terminal amino acid residue from a polypeptide chain.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
20	275	FunFam	G3DSA:3.40.710.10:FF:000001	D-alanyl-D-alanine serine-type carboxypeptidase
276	366	Pfam	PF07943	Penicillin-binding protein 5, C-terminal domain
276	366	InterPro	IPR012907	Peptidase S11, D-Ala-D-Ala carboxypeptidase A, C-terminal
1	24	SignalP_EUK	SignalP-noTM	SignalP-noTM
19	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
276	366	SMART	SM00936	PBP5_C_2
276	366	Gene3D	G3DSA:2.60.410.10	-
276	366	InterPro	IPR037167	D-Ala-D-Ala carboxypeptidase, C-terminal domain superfamily
32	283	PANTHER	PTHR21581	D-ALANYL-D-ALANINE CARBOXYPEPTIDASE
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
143	156	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
143	156	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
116	133	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
116	133	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
63	74	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
63	74	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
25	386	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
24	275	Gene3D	G3DSA:3.40.710.10	-
24	275	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
29	256	Pfam	PF00768	D-alanyl-D-alanine carboxypeptidase
29	256	InterPro	IPR001967	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A, N-terminal
10	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
8	276	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
8	276	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
276	368	SUPERFAMILY	SSF69189	Penicillin-binding protein associated domain
276	368	InterPro	IPR015956	Penicillin-binding protein, C-terminal domain superfamily

3D Structure

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

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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 PA3999	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
5				0.365
7				0.264

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.

66 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
AI8	5TW4	A0A0H2WY27	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(…`
AIC	3ITA	P08506	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
BO9	1Z6F	P0AEB2	580.4 Da LogP 0.84 TPSA 212.6	2 viol.	✓ Clean	`B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(…`
CEW	3HUM	A0A0H2WY27	401.5 Da LogP -0.89 TPSA 155.1	✓ Ro5	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CSC…`
CXV	3MZD	P0AEB2	437.9 Da LogP 2.50 TPSA 121.5	✓ Ro5	✓ Clean	`Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@@H](C=O)[C@@H]3N…`
HJ2	3BEC	P0AEB2	389.4 Da LogP -0.45 TPSA 179.0	1 viol.	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCCC[C@@H]…`
HJ3	3BEB	P0AEB2	375.4 Da LogP -0.46 TPSA 158.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H…`
IM2	3MZF	P0AEB2	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…`
MER	4PPR	O53380	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…`
MXR	6NTZ	P0AEB2	385.5 Da LogP -0.35 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(…`
NFF	5TY2	A0A0H2WY27	416.5 Da LogP 2.43 TPSA 104.7	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@H](…`
OK3	5J8X	P0AEB2	357.2 Da LogP 0.04 TPSA 142.1	✓ Ro5	✓ Clean	`[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3…`
RB6	5TX9	A0A0H2WY27	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]…`
SIN	4K91	A0A0H2ZFH3	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
ZZ7	3HUN	A0A0H2WY27	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H]…`

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
CHEMBL520642	A0A0H2WY27	—	534.6 Da LogP -1.44 TPSA 203.4	2 viol.	✓ Clean	`Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=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
ZINC13704471	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…`
ZINC1607283	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC255982699	1.000	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…`
ZINC2568903	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…`
ZINC3649954	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…`
ZINC3830217	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC3830218	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3830219	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC4062610	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC4523361	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC5497159	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC1821981	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3…`
ZINC2140544	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)…`
ZINC3604143	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(…`
ZINC3604145	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(…`
ZINC3604147	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C…`
ZINC3830215	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C…`
ZINC3830216	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C…`
ZINC3978046	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)…`
ZINC4042226	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)…`
ZINC4534050	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)…`
ZINC5496946	0.840	365.4 Da LogP 0.02 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C…`
ZINC11616718	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC3871878	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)…`
ZINC3871879	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)…`
ZINC3871880	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
ZINC3871881	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
ZINC3978033	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC4535674	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
ZINC4535676	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC9212287	0.765	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3…`
ZINC3874216	0.755	361.4 Da LogP 1.06 TPSA 99.1	✓ Ro5	✓ Clean	`C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C…`
ZINC7997960	0.755	361.4 Da LogP 1.06 TPSA 99.1	✓ Ro5	✓ Clean	`C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)…`
ZINC263583677	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C…`
ZINC263583678	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[…`
ZINC4262137	0.750	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O…`
ZINC4521274	0.750	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC71404972	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(…`
ZINC71404973	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C…`
ZINC71404974	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C…`
ZINC71404975	0.750	376.4 Da LogP 0.99 TPSA 103.8	✓ Ro5	✓ Clean	`CC(=O)[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)…`
ZINC256069287	0.722	414.5 Da LogP 0.25 TPSA 141.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](c3ccccc3)S(=O)(…`
ZINC3875033	0.722	414.5 Da LogP 0.25 TPSA 141.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)…`
ZINC3875034	0.722	414.5 Da LogP 0.25 TPSA 141.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)…`
ZINC4099012	0.722	414.5 Da LogP 0.25 TPSA 141.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](c3ccccc3)S(=O)(…`
ZINC146548960	0.719	399.9 Da LogP 0.68 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)…`
ZINC146549165	0.719	399.9 Da LogP 0.68 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)…`
ZINC198842276	0.719	399.9 Da LogP 0.68 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)c(Cl…`
ZINC2382315751	0.719	399.9 Da LogP 0.68 TPSA 133.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)c(Cl…`
ZINC40163248	0.714	454.5 Da LogP 2.01 TPSA 113.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)Oc3ccccc3)…`

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.