Protein profile

KP13_08829

putative Na(+)/H(+) exchanger

Genome: KpKP13

Gene: ANJ86640.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ98

Export view

Amino acids 548

Annotations 10

Features 43

PDB binders 2

Druggability 0.977

Overview

Basic information about this protein and its source genome.

Accession: KP13_08829
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86640.1
Status: annotated
Amino acids: 548
Structure source: AlphaFold + ColabFold

GO:0006812 The directed movement of a monoatomic cation, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Monatomic cations (also called simple cations) are positively charged ions consisting of exactly one atom. GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out). GO:1902600 The directed movement of a proton across a membrane. GO:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out). GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.869
Human E-value: 5.02e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 86.53

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 0.977

Structure A0A0H3GQ98

Pocket Pocket 46

P2Rank 0.84

Structure A0A0H3GQ98

Pocket Pocket 1

ColabFold model

FPocket 0.917 · Pocket 50

P2Rank 0.868 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 109 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

10 GO

Gene Ontology (GO)

GO:0006812 The directed movement of a monoatomic cation, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Monatomic cations (also called simple cations) are positively charged ions consisting of exactly one atom.
GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).
GO:1902600 The directed movement of a proton across a membrane.
GO:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out).
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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:0015386 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: K+(in) + H+(out) = K+(out) + H+(in).
GO:0051453 Any process that modulates the internal pH of a cell, corresponding to a change in hydrogen ion concentration.
GO:0098719 The directed movement of sodium ions from outside of a cell, across the plasma membrane and into the cytosol.

Sequence Features

Domain/signature hits from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
56	73	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
237	241	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
386	396	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	546	NCBIfam	TIGR00831	Na+/H+ antiporter
7	546	InterPro	IPR004705	Cation/H+ exchanger, CPA1 family, bacteria
85	108	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
421	548	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
109	113	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
264	274	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
207	217	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
74	84	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
114	136	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	31	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	337	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
175	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	26	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
397	420	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	179	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
218	236	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
180	184	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	486	PANTHER	PTHR10110	SODIUM/HYDROGEN EXCHANGER
3	486	InterPro	IPR018422	Cation/H+ exchanger, CPA1 family
7	421	Pfam	PF00999	Sodium/hydrogen exchanger family
7	421	InterPro	IPR006153	Cation/H+ exchanger
338	360	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
113	135	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	25	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	313	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
185	206	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
313	335	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	383	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	263	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
115	164	Gene3D	G3DSA:6.10.140.1330	-
398	420	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	55	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
275	294	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
137	156	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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 + 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_A0A0H3GQ98	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_08829	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
46				0.977

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	21.91	0.875
2	11.76	0.624
3	9.1	0.487
4	6.71	0.341
5	4.99	0.226

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
50				0.917

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	22.72	0.883
2	9.32	0.5
3	7.68	0.406
4	6.42	0.324
5	2.1	0.048

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.

152 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
PGT	7DSX	P19634	751.0 Da LogP 10.67 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC…`
TAM	2YGG	P19634	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
CHEMBL3904640	P48764	9.70	525.3 Da LogP 4.42 TPSA 98.6	1 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3973684	P48764	9.30	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5176968	P48764	8.90	1179.1 Da LogP 4.20 TPSA 235.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3897251	P26433	8.85	1263.5 Da LogP 3.08 TPSA 293.5	3 viol.	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c…`
CHEMBL3990220	P48764	8.80	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5170002	P48764	8.80	1087.0 Da LogP 5.79 TPSA 193.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3942614	P48764	8.70	1225.1 Da LogP 7.78 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3967635	P48764	8.70	489.9 Da LogP 4.39 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3987020	P48764	8.70	1349.2 Da LogP 3.82 TPSA 293.5	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202545	P48764	8.70	1219.1 Da LogP 5.80 TPSA 236.5	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL64889	P19634	8.70	297.4 Da LogP 0.94 TPSA 115.6	✓ Ro5	✓ Clean	`Cc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N`
CHEMBL3968241	P26433	8.60	1119.4 Da LogP 4.67 TPSA 236.5	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3948263	P48764	8.58	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL4283742	P48764	8.58	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL5845250	P48764	8.58	904.5 Da LogP 2.54 TPSA 226.2	2 viol.	✓ Clean	`CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN…`
CHEMBL3950900	P48764	8.55	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3954388	P48764	8.55	1067.3 Da LogP 3.60 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(S(=O)(=O)NCCO…`
CHEMBL5861528	P48764	8.55	731.3 Da LogP 2.61 TPSA 178.6	2 viol.	✓ Clean	`COCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(N…`
CHEMBL3937928	P48764	8.53	1218.2 Da LogP 6.35 TPSA 238.4	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3894457	P26433	8.50	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3921641	P48764	8.50	1104.2 Da LogP 4.67 TPSA 212.4	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3972753	P48764	8.45	1315.3 Da LogP 5.94 TPSA 288.5	4 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3923266	P48764	8.40	1504.6 Da LogP 5.00 TPSA 366.5	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3932620	P26433	8.40	1334.3 Da LogP 4.38 TPSA 294.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3946835	P48764	8.40	455.4 Da LogP 3.86 TPSA 72.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3956501	P48764	8.40	1172.2 Da LogP 5.19 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(…`
CHEMBL3967281	P48764	8.40	1427.5 Da LogP 0.60 TPSA 468.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3968950	P48764	8.40	1339.5 Da LogP 3.65 TPSA 393.8	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3978001	P48764	8.40	499.5 Da LogP 3.49 TPSA 78.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL5183104	P48764	8.40	1091.0 Da LogP 4.16 TPSA 217.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…`
CHEMBL5815625	P48764	8.40	775.3 Da LogP 2.63 TPSA 187.9	2 viol.	✓ Clean	`COCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3n…`
CHEMBL3947060	P48764	8.37	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4279223	P48764	8.37	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL1783857	P26431	8.35	585.1 Da LogP 1.33 TPSA 161.8	1 viol.	✓ Clean	`CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(C)N1CCN(Cc2c…`
CHEMBL3976345	P48764	8.35	1147.5 Da LogP 5.45 TPSA 236.5	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3979252	P48764	8.35	1905.9 Da LogP 8.16 TPSA 364.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO…`
CHEMBL3909990	P48764	8.30	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3911722	P48764	8.30	1136.2 Da LogP 4.91 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)…`
CHEMBL3972891	P48764	8.30	1207.1 Da LogP 3.77 TPSA 252.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5977305	P48764	8.30	893.4 Da LogP 0.54 TPSA 294.4	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL64360	P19634	8.30	320.4 Da LogP 0.60 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N`
CHEMBL3965836	P48764	8.25	1235.6 Da LogP 5.48 TPSA 254.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@…`
CHEMBL3914729	P48764	8.22	455.4 Da LogP 3.74 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3301627	P26433	8.20	1218.0 Da LogP 7.00 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3891308	P26433	8.20	1205.1 Da LogP 6.21 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3908976	P48764	8.20	1289.2 Da LogP 5.22 TPSA 276.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3908997	P48764	8.20	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3909231	P48764	8.20	1256.3 Da LogP 4.20 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3913347	P48764	8.20	1437.5 Da LogP 3.21 TPSA 429.8	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2n…`
CHEMBL3946862	P48764	8.20	1718.8 Da LogP 1.54 TPSA 502.2	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCO…`
CHEMBL3949556	P48764	8.20	1573.7 Da LogP 2.70 TPSA 424.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3954142	P48764	8.20	1905.9 Da LogP 9.09 TPSA 357.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3977506	P48764	8.20	1233.2 Da LogP 6.90 TPSA 218.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL4280644	P48764	8.20	1272.7 Da LogP 4.71 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL4289638	P48764	8.20	1205.1 Da LogP 6.51 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5747985	P48764	8.20	849.4 Da LogP 0.83 TPSA 254.9	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5828476	P48764	8.20	917.5 Da LogP 0.57 TPSA 252.1	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5846806	P48764	8.20	1219.1 Da LogP 6.56 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5948265	P48764	8.20	1290.3 Da LogP 6.12 TPSA 239.7	4 viol.	✓ Clean	`CN(CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]…`
CHEMBL6026005	P48764	8.20	961.5 Da LogP 0.28 TPSA 291.6	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL3911951	P48764	8.13	1801.7 Da LogP 8.49 TPSA 369.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4294068	P48764	8.13	1745.6 Da LogP 8.44 TPSA 353.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3895338	P26433	8.10	1921.8 Da LogP 6.18 TPSA 424.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901000	P26433	8.10	1238.0 Da LogP 8.56 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901687	P26433	8.10	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3935315	P48764	8.10	1788.7 Da LogP 9.19 TPSA 327.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3951502	P48764	8.10	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3962344	P48764	8.10	1514.6 Da LogP 3.08 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL3970997	P48764	8.10	1121.4 Da LogP 3.03 TPSA 252.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3972691	P48764	8.10	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3978115	P48764	8.10	1311.4 Da LogP 2.97 TPSA 411.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3985915	P48764	8.10	1729.6 Da LogP 9.73 TPSA 311.1	4 viol.	✓ Clean	`CC(O)C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2…`
CHEMBL4284044	P48764	8.10	1500.6 Da LogP 3.04 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL4291672	P48764	8.10	1744.7 Da LogP 9.75 TPSA 300.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5170188	P48764	8.10	1119.0 Da LogP 6.11 TPSA 195.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202068	P48764	8.10	1103.0 Da LogP 5.03 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5899780	P48764	8.10	916.5 Da LogP 2.11 TPSA 266.2	3 viol.	✓ Clean	`CCCOCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3304485	P26433	8.03	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3906068	P26433	8.00	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3908892	P48764	8.00	1466.5 Da LogP 4.43 TPSA 450.6	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3930643	P48764	8.00	1163.0 Da LogP 5.09 TPSA 221.6	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3941108	P48764	8.00	1785.7 Da LogP 8.78 TPSA 323.2	4 viol.	✓ Clean	`CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(…`
CHEMBL3964147	P48764	8.00	2494.4 Da LogP 9.74 TPSA 449.7	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3976660	P48764	8.00	1179.0 Da LogP 3.79 TPSA 252.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5562362	P19634	8.00	292.1 Da LogP 2.02 TPSA 81.5	✓ Ro5	✓ Clean	`NC(N)=NC(=O)c1ccc2c(Br)cccc2c1`
CHEMBL5923279	P48764	8.00	1262.2 Da LogP 5.78 TPSA 224.9	3 viol.	✓ Clean	`CCOCCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H…`
CHEMBL5989386	P48764	8.00	762.3 Da LogP 3.12 TPSA 225.3	3 viol.	✓ Clean	`CCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2…`
CHEMBL3943277	P48764	7.96	481.4 Da LogP 4.13 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL1783830	P26431	7.94	557.1 Da LogP 0.51 TPSA 175.8	1 viol.	✓ Clean	`COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=…`
CHEMBL3986598	P48764	7.93	1700.6 Da LogP 9.06 TPSA 316.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3910676	P48764	7.90	1485.6 Da LogP 2.66 TPSA 405.9	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-…`
CHEMBL3911750	P48764	7.90	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCC…`
CHEMBL3914902	P48764	7.90	1283.3 Da LogP 2.23 TPSA 396.5	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCCOCCNC…`
CHEMBL3932568	P48764	7.90	1573.7 Da LogP 1.90 TPSA 429.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3947345	P48764	7.90	1261.1 Da LogP 3.78 TPSA 275.0	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5800421	P48764	7.90	950.4 Da LogP -0.35 TPSA 323.5	3 viol.	✓ Clean	`CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCO…`
CHEMBL5828426	P48764	7.90	917.5 Da LogP 0.17 TPSA 254.6	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5920110	P48764	7.90	839.0 Da LogP 0.57 TPSA 212.7	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOC…`
CHEMBL5970664	P48764	7.90	961.5 Da LogP -0.12 TPSA 294.1	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL6021087	P48764	7.90	865.1 Da LogP 2.99 TPSA 196.3	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(…`

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
ZINC102191119	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO…`
ZINC13474734	1.000	283.4 Da LogP 0.63 TPSA 115.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O`
ZINC3871091	1.000	311.8 Da LogP 0.51 TPSA 136.5	✓ Ro5	✓ Clean	`NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N`
ZINC58649551	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)…`
ZINC102191158	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC14880758	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[…`
ZINC14880760	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OC[C…`
ZINC53683910	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[…`
ZINC62592202	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC62592203	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC62592204	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC…`
ZINC96094841	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC141506927	0.762	342.4 Da LogP 0.40 TPSA 162.9	✓ Ro5	✓ Clean	`C/C(=C\c1ccc(C)cc1/C=C(\C)C(=O)N=C(N)N)C(=O)N=C…`
ZINC102190506	0.729	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512	0.729	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC36178999	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC36179002	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC27416437	0.708	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.708	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC149398827	0.694	250.1 Da LogP 2.70 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc2c(Br)cccc2c1`
ZINC13543394	0.694	455.4 Da LogP 2.15 TPSA 171.7	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)…`
ZINC5820131	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC5820134	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC13544781	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C…`
ZINC13544783	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543439	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543441	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC3871092	0.653	299.8 Da LogP 0.36 TPSA 136.5	✓ Ro5	✓ Clean	`CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C`
ZINC165306	0.636	270.7 Da LogP 1.49 TPSA 81.3	✓ Ro5	✓ Clean	`COC(=O)c1nc(Cl)c(N2CCCCC2)nc1N`
ZINC36079847	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC`
ZINC8214428	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC`
ZINC12481949	0.630	297.7 Da LogP 2.86 TPSA 90.2	✓ Ro5	✓ Clean	`NC(N)=Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1`
ZINC1558406	0.629	288.4 Da LogP 3.90 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c(C(=O)c2cc3ccccc3n2C)cc2ccccc21`
ZINC100297583	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2516268	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269	0.628	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840884	0.628	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889	0.628	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840891	0.628	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892	0.628	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421	0.628	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC72400435	0.628	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111	0.628	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476	0.628	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478	0.628	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC8674155	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489	0.628	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`

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.