Protein profile

KP13_04219

ATP-binding/permease protein cydC

Genome: KpKP13

Gene: AHE45450.1 cydC Structure source: AlphaFold + ColabFold UniProt A0A0H3GUY5

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Amino acids 573

Annotations 11

Features 47

PDB binders 4

Druggability 0.904

Overview

Basic information about this protein and its source genome.

Accession: KP13_04219
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45450.1 cydC
Status: annotated
Amino acids: 573
Structure source: AlphaFold + ColabFold

GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient. GO:0042626 Primary active transporter of a solute across a membrane, via the reaction: ATP + H2O = ADP + phosphate, to directly drive the transport of a substance across a membrane. The transport protein may be transiently phosphorylated (P-type transporters), or not (ABC-type transporters and other families of transporters). Primary active transport occurs up the solute's concentration gradient and is driven by a primary energy source. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0034775 A process in which glutathione is transported across a membrane. GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 51.111
Human E-value: 5.13e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 81.501
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 92.48

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 0.904

Structure A0A0H3GUY5

Pocket Pocket 35

P2Rank 0.324

Structure A0A0H3GUY5

Pocket Pocket 1

ColabFold model

FPocket 0.645 · Pocket 48

P2Rank 0.288 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 122 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

11 GO

Gene Ontology (GO)

GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0042626 Primary active transporter of a solute across a membrane, via the reaction: ATP + H2O = ADP + phosphate, to directly drive the transport of a substance across a membrane. The transport protein may be transiently phosphorylated (P-type transporters), or not (ABC-type transporters and other families of transporters). Primary active transport occurs up the solute's concentration gradient and is driven by a primary energy source.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0034775 A process in which glutathione is transported across a membrane.
GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane.
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:0015421 Catalysis of the reaction: ATP + H2O + oligopeptide(out) = ADP + phosphate + oligopeptide(in).
GO:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

47 records

Show feature table

Start	End	DB	Term	Name
25	314	CDD	cd18585	ABC_6TM_CydC
137	157	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	322	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
1	322	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
365	549	SMART	SM00382	AAA_5
365	549	InterPro	IPR003593	AAA+ ATPase domain
41	61	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	322	FunFam	G3DSA:1.20.1560.10:FF:000060	Cysteine/glutathione ABC transporter ATP-binding protein/permease CydC
26	287	Pfam	PF00664	ABC transporter transmembrane region
26	287	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
133	155	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
331	573	FunFam	G3DSA:3.40.50.300:FF:001297	Cysteine/glutathione ABC transporter ATP-binding protein/permease CydC
183	242	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	323	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
7	323	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
278	304	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
475	489	ProSitePatterns	PS00211	ABC transporters family signature.
475	489	InterPro	IPR017871	ABC transporter-like, conserved site
339	554	CDD	cd03247	ABCC_cytochrome_bd
305	573	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
19	306	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
19	306	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
267	277	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
36	40	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
13	569	PANTHER	PTHR24222	ABC TRANSPORTER B FAMILY
13	569	InterPro	IPR039421	Type 1 protein exporter
163	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
243	266	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
356	502	Pfam	PF00005	ABC transporter
356	502	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
339	572	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
339	572	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
1	15	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
158	162	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
325	572	Gene3D	G3DSA:3.40.50.300	-
325	572	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	136	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
280	302	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	35	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
333	570	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
333	570	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
16	38	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	533	NCBIfam	TIGR02868	thiol reductant ABC exporter subunit CydC
6	533	InterPro	IPR014223	Glutathione/L-cysteine transport system ATP-binding/permease protein CydC/D
243	265	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	70	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GUY5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04219	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
35				0.904
49				0.637
45				0.306
1				0.207

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	6.68	0.339
2	3.33	0.118
3	2.76	0.084
4	1.79	0.034
5	1.62	0.026

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
48				0.645
10				0.5
1				0.255
5				0.236

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	5.18	0.24
2	3.14	0.106
3	2.43	0.066
4	2.38	0.063

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.

54 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
ANP	3B60	P63359	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
GSH	4MYH	P40416	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N`
O34	6P6J	Q1RAG3	481.7 Da LogP 2.66 TPSA 114.5	✓ Ro5	✓ Clean	`C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](N…`
Z5G	7MET	A0A0B9X4I2	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl`

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
ZINC2922863	1.000	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1`
ZINC3830891	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830892	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830893	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830894	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC20334905	0.974	349.8 Da LogP 4.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccc(Cl)cc1`
ZINC4899186	0.947	321.8 Da LogP 3.84 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(Cl)cc1`
ZINC5828410	0.821	306.3 Da LogP -2.81 TPSA 164.6	1 viol.	✓ Clean	`NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O`
ZINC12360002	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC78111	0.800	301.4 Da LogP 3.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1`
ZINC127403	0.786	319.4 Da LogP 3.72 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1`
ZINC188404	0.786	315.4 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC2591233	0.786	334.8 Da LogP 3.63 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC8387400	0.786	427.3 Da LogP 4.18 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(I)cc1`
ZINC13549503	0.780	321.4 Da LogP -2.12 TPSA 147.8	✓ Ro5	✓ Clean	`COC(=O)[C@@H](N)CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
ZINC210056	0.780	315.4 Da LogP 3.97 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1`
ZINC4096455	0.775	321.4 Da LogP -1.82 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O`
ZINC1218717	0.767	362.9 Da LogP 4.41 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCCC2`
ZINC2158336	0.767	357.5 Da LogP 4.87 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC35587	0.767	348.9 Da LogP 4.02 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2`
ZINC4348733	0.767	348.9 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC125918	0.756	287.3 Da LogP 3.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1`
ZINC124138	0.750	349.8 Da LogP 4.32 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC2554974	0.750	289.3 Da LogP -1.73 TPSA 158.8	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC3870040	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870041	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC3870042	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870043	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC146439	0.744	320.8 Da LogP 3.24 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC2`
ZINC2157576	0.744	366.2 Da LogP 3.95 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(Br)cc1`
ZINC349870	0.744	305.3 Da LogP 3.33 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1`
ZINC8387402	0.744	413.2 Da LogP 3.79 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(I)cc1`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1571045	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC4806442	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`

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.