Protein profile

KP13_04195

Lipid A export ATP-binding/permease protein msbA

Genome: KpKP13

Gene: AHE45426.1 msbA Structure source: AlphaFold + ColabFold UniProt A0A0H3GV05

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Amino acids 582

Annotations 9

Features 46

PDB binders 6

Druggability 0.97

Overview

Basic information about this protein and its source genome.

Accession: KP13_04195
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45426.1 msbA
Status: annotated
Amino acids: 582
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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0034040 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: ATP + H2O + lipid(in) = ADP + phosphate + lipid(out). 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 61.039
Human E-value: 2.5399999999999998e-24
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 92.955
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.38

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 0.97

Structure A0A0H3GV05

Pocket Pocket 1

P2Rank 0.372

Structure A0A0H3GV05

Pocket Pocket 1

ColabFold model

FPocket 0.727 · Pocket 9

P2Rank 0.432 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 145 / 4744 genomes with a hit

Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0034040 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: ATP + H2O + lipid(in) = ADP + phosphate + lipid(out).
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:0042802 Binding to an identical protein or proteins.

Sequence Features

Domain/signature hits from InterPro and related databases.

46 records

Show feature table

Start	End	DB	Term	Name
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
481	495	ProSitePatterns	PS00211	ABC transporters family signature.
481	495	InterPro	IPR017871	ABC transporter-like, conserved site
12	582	NCBIfam	TIGR02203	lipid A export permease/ATP-binding protein MsbA
12	582	InterPro	IPR011917	ABC transporter, lipid A-core flippase, MsbA
333	582	FunFam	G3DSA:3.40.50.300:FF:000140	Lipid A export ATP-binding/permease protein MsbA
27	316	CDD	cd18552	ABC_6TM_MsbA_like
142	163	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
332	582	Gene3D	G3DSA:3.40.50.300	-
332	582	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
245	267	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	330	FunFam	G3DSA:1.20.1560.10:FF:000008	Lipid A export ATP-binding/permease protein MsbA
1	330	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
1	330	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
144	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
94	141	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
342	578	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
342	578	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
164	168	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
342	576	CDD	cd03251	ABCC_MsbA
368	555	SMART	SM00382	AAA_5
368	555	InterPro	IPR003593	AAA+ ATPase domain
14	325	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
14	325	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
273	277	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
359	509	Pfam	PF00005	ABC transporter
359	509	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
331	580	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
331	580	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
296	582	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
187	253	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
27	297	Pfam	PF00664	ABC transporter transmembrane region
27	297	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
65	93	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
278	295	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
21	45	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	310	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
28	310	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
5	579	PANTHER	PTHR43394	ATP-DEPENDENT PERMEASE MDL1, MITOCHONDRIAL
5	579	InterPro	IPR039421	Type 1 protein exporter
169	186	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
254	272	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
167	186	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	64	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

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_A0A0H3GV05	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04195	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
1				0.97
27				0.371
8				0.317
7				0.213

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	5.04	0.23
2	4.77	0.21
3	2.81	0.087
4	2.59	0.074
5	1.89	0.038

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
9				0.727
38				0.452
35				0.301

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	7.07	0.366
2	3.54	0.131
3	2.68	0.08
4	2.21	0.054
5	1.96	0.041

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.

59 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
0JZ	3G60	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C@@H](c3nc(c[se]…`
2J8	3G61	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)…`
4C8	4XWK	P21447	564.7 Da LogP 7.29 TPSA 9.2	2 viol.	✓ Clean	`c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br`
AGS	6QUZ	Q9WYC4	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
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)…`
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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL490985	P08183	6.77	453.4 Da LogP -0.46 TPSA 179.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(…`
A	P08183	—	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL1551724	P08183	—	258.2 Da LogP -2.82 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)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
ZINC2922863	1.000	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1`
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`
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`
ZINC210056	0.780	315.4 Da LogP 3.97 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1`
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`
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](…`
ZINC1532515	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…`
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](…`
ZINC2126310	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](…`
ZINC3201891	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](…`
ZINC3977897	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…`
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…`
ZINC8613167	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…`
ZINC888095786	0.739	350.8 Da LogP 3.39 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCNC2)c1ccc(Cl)cc1`
ZINC1200205	0.733	363.9 Da LogP 4.71 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2`
ZINC227470	0.733	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1`
ZINC3148790	0.733	331.4 Da LogP 3.59 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC315655645	0.733	336.8 Da LogP 3.63 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cn1`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC2483604	0.727	343.4 Da LogP 4.48 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1`

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.