Protein profile

KP13_04664

Vitamin B12 transport periplasmic protein btuE

Genome: KpKP13

Gene: btuE AHE44076.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRA3

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Amino acids 183

Annotations 6

Features 24

PDB binders 3

Druggability 0.284

Overview

Basic information about this protein and its source genome.

Accession: KP13_04664
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: btuE AHE44076.1
Status: annotated
Amino acids: 183
Structure source: AlphaFold + ColabFold

1.11.1.24 1.11.1.9

GO:0004602 Catalysis of the reaction: 2 glutathione + H2O2 = oxidized glutathione + 2 H2O. GO:0006979 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals. GO:0140824 Catalysis of the reaction: [thioredoxin]-dithiol + a hydroperoxide = [thioredoxin]-disulfide + an alcohol + H2O. GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 56.522
Human E-value: 3.33e-17
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 75.41
DEG E-value: 9.83e-101
Localization: Periplasmic
ColabFold pLDDT: 96.48

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 0.284

Structure A0A0H3GRA3

Pocket Pocket 12

P2Rank 0.132

Structure A0A0H3GRA3

Pocket Pocket 1

ColabFold model

FPocket 0.268 · Pocket 2

P2Rank 0.212 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 132 / 4744 genomes with a hit

Normalized 0.028

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 4 GO

Enzyme Commission (EC)

Gene Ontology (GO)

GO:0004602 Catalysis of the reaction: 2 glutathione + H2O2 = oxidized glutathione + 2 H2O.
GO:0006979 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.
GO:0140824 Catalysis of the reaction: [thioredoxin]-dithiol + a hydroperoxide = [thioredoxin]-disulfide + an alcohol + H2O.
GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
5	182	SUPERFAMILY	SSF52833	Thioredoxin-like
5	182	InterPro	IPR036249	Thioredoxin-like superfamily
3	183	Hamap	MF_02061	Thioredoxin/glutathione peroxidase BtuE [btuE].
3	183	InterPro	IPR033674	Thioredoxin/glutathione peroxidase BtuE
4	177	PANTHER	PTHR11592	GLUTATHIONE PEROXIDASE
4	177	InterPro	IPR000889	Glutathione peroxidase
25	40	ProSitePatterns	PS00460	Glutathione peroxidases active site.
25	40	InterPro	IPR029759	Glutathione peroxidase active site
23	40	PRINTS	PR01011	Glutathione peroxidase family signature
23	40	InterPro	IPR000889	Glutathione peroxidase
58	74	PRINTS	PR01011	Glutathione peroxidase family signature
58	74	InterPro	IPR000889	Glutathione peroxidase
143	152	PRINTS	PR01011	Glutathione peroxidase family signature
143	152	InterPro	IPR000889	Glutathione peroxidase
61	68	ProSitePatterns	PS00763	Glutathione peroxidases signature 2.
61	68	InterPro	IPR029760	Glutathione peroxidase conserved site
1	183	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
1	183	ProSiteProfiles	PS51355	Glutathione peroxidase profile.
1	183	InterPro	IPR000889	Glutathione peroxidase
1	183	PIRSF	PIRSF000303	Glutathion_perox
4	177	CDD	cd00340	GSH_Peroxidase
1	183	FunFam	G3DSA:3.40.30.10:FF:000010	Glutathione peroxidase
6	111	Pfam	PF00255	Glutathione peroxidase
6	111	InterPro	IPR000889	Glutathione peroxidase

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_A0A0H3GRA3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04664	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
12				0.284
1				0.223

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				2.77	0.084
2				2.17	0.051

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
2				0.268
1				0.239

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.85	0.15
2				3.1	0.104

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.

106 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
G9N	6HKQ	P36969	477.4 Da LogP 5.08 TPSA 58.6	1 viol.	✓ Clean	`COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)…`
NH4	3E0U	Q8T8E2	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
POP	2WGR	Q00277	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1499544	P36969	7.55	477.4 Da LogP 5.08 TPSA 58.6	1 viol.	✓ Clean	`COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c…`
CHEMBL5618406	P36969	7.44	442.6 Da LogP 3.49 TPSA 67.7	✓ Ro5	Alert	`CCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)c(OC)c3)s2)CC1`
CHEMBL1951048	P36969	7.36	475.3 Da LogP 4.75 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C…`
CHEMBL5619271	P36969	7.32	414.5 Da LogP 2.71 TPSA 67.7	✓ Ro5	✓ Clean	`COc1cc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc(OC)c1`
CHEMBL5619371	P36969	7.32	398.5 Da LogP 2.38 TPSA 58.5	✓ Ro5	✓ Clean	`COc1cccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1`
CHEMBL5618916	P36969	6.94	428.6 Da LogP 2.39 TPSA 67.7	✓ Ro5	✓ Clean	`COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1`
CHEMBL5422297	P36969	6.92	381.8 Da LogP 3.52 TPSA 57.2	✓ Ro5	✓ Clean	`COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F`
CHEMBL5415644	P36969	6.89	426.2 Da LogP 3.67 TPSA 57.2	✓ Ro5	✓ Clean	`COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F`
CHEMBL4792343	P36969	6.82	453.0 Da LogP 4.48 TPSA 58.6	✓ Ro5	✓ Clean	`C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c…`
CHEMBL5620092	P36969	6.80	398.5 Da LogP 2.38 TPSA 58.5	✓ Ro5	✓ Clean	`COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1`
CHEMBL5619589	P36969	6.77	331.4 Da LogP 2.54 TPSA 87.2	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(N)s2)cc1OC`
CHEMBL4760983	P36969	6.68	525.1 Da LogP 5.72 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)C#C[Si](C)(C)C)C(C(=O)NCCc2ccccc…`
CHEMBL5618596	P36969	6.60	384.5 Da LogP 2.70 TPSA 58.5	✓ Ro5	✓ Clean	`COc1cccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1`
CHEMBL5618364	P36969	6.50	345.4 Da LogP 2.18 TPSA 104.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N)s2)cc1OC`
CHEMBL1578061	P36969	6.47	281.8 Da LogP 4.54 TPSA 20.3	✓ Ro5	✓ Clean	`CCCCCCCN(C(=O)CCl)c1cccc(C)c1`
CHEMBL4780750	P36969	6.43	567.2 Da LogP 6.89 TPSA 58.6	2 viol.	✓ Clean	`CC[Si](C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1c…`
CHEMBL5619014	P36969	6.42	398.5 Da LogP 2.34 TPSA 75.5	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1`
CHEMBL4757878	P36969	6.38	397.7 Da LogP 4.47 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1`
CHEMBL5619466	P36969	6.37	414.5 Da LogP 2.71 TPSA 67.7	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1`
CHEMBL5570241	P36969	6.27	962.9 Da LogP 7.36 TPSA 190.4	3 viol.	✓ Clean	`COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC…`
CHEMBL4748785	P36969	6.22	521.9 Da LogP 5.24 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)c…`
CHEMBL5618088	P36969	6.14	355.4 Da LogP 3.21 TPSA 65.6	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nn3ccnc3s2)c(OC)c1`
CHEMBL5618889	P36969	6.11	449.5 Da LogP 3.85 TPSA 107.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=O)c3ccccc3)s2)c…`
CHEMBL5619657	P36969	6.09	428.5 Da LogP 2.35 TPSA 84.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC`
CHEMBL5619112	P36969	6.08	412.5 Da LogP 2.46 TPSA 67.7	✓ Ro5	Alert	`CN1CCN(c2nnc(-n3cccc3CNc3ccc4c(c3)OCCO4)s2)CC1`
CHEMBL5618453	P36969	6.03	453.5 Da LogP 4.35 TPSA 90.3	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(NC(=O)c3cccc(F)c3)s2)cc…`
CHEMBL4751224	P36969	6.00	587.2 Da LogP 6.00 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCC…`
CHEMBL1300045	O70325	—	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1`
CHEMBL4129274	P36969	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL4561352	O70325	—	379.0 Da LogP 1.57 TPSA 96.2	✓ Ro5	✓ Clean	`Cl.NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1`
CHEMBL4747331	O70325	—	440.9 Da LogP 3.21 TPSA 88.7	✓ Ro5	Alert	`COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)…`
CHEMBL4757990	O70325	—	440.9 Da LogP 3.21 TPSA 88.7	✓ Ro5	Alert	`COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O…`
CHEMBL4784730	P36969	—	209.2 Da LogP 0.25 TPSA 98.3	✓ Ro5	✓ Clean	`C#CCNC(=O)c1noc(C)c1[N+](=O)[O-]`
CHEMBL4786481	P36969	—	349.4 Da LogP 1.60 TPSA 78.4	✓ Ro5	Alert	`CN1CCN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1`
CHEMBL4870989	P36969	—	530.0 Da LogP 6.23 TPSA 75.4	2 viol.	✓ Clean	`O=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1cc…`
CHEMBL4871070	O70325	—	492.8 Da LogP 4.79 TPSA 110.3	✓ Ro5	✓ Clean	`Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[…`
CHEMBL5188659	P36969	—	389.4 Da LogP 2.42 TPSA 106.5	✓ Ro5	✓ Clean	`C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1NC(=O)CO`
CHEMBL5209317	P36969	—	190.2 Da LogP 0.49 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(C#C)n1`
CHEMBL5405464	P36969	—	934.6 Da LogP 7.34 TPSA 164.5	2 viol.	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=…`
CHEMBL5406796	O70325	—	1119.9 Da LogP 9.75 TPSA 180.5	3 viol.	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=…`
CHEMBL5428657	O70325	—	460.9 Da LogP 2.83 TPSA 96.5	✓ Ro5	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(C…`
CHEMBL5557694	P36969	—	697.3 Da LogP 6.47 TPSA 124.7	2 viol.	Alert	`O=C(CCCCCNC1=CC(=O)c2ccccc2C1=O)Nc1ccc(N(C(=O)C…`
CHEMBL5566797	P36969	—	406.4 Da LogP 3.56 TPSA 40.6	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc(S(=O)(=O)N(C)C#C)cc1)c1ccc(C(F)(F)…`
CHEMBL5569478	P36969	—	471.6 Da LogP 4.81 TPSA 53.5	✓ Ro5	Alert	`C#CCN(Cc1ccc(S(=O)(=O)N(C)C#C)cc1)c1ccc(-c2nc3c…`
CHEMBL5591910	P36969	—	501.4 Da LogP 5.09 TPSA 58.6	2 viol.	✓ Clean	`C#CCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs…`
CHEMBL5593387	P36969	—	494.9 Da LogP 4.10 TPSA 102.0	✓ Ro5	✓ Clean	`C#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C)c3…`
CHEMBL5612518	P36969	—	995.0 Da LogP 6.78 TPSA 213.4	3 viol.	✓ Clean	`COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6cc…`
CHEMBL5612803	P36969	—	1002.0 Da LogP 6.20 TPSA 220.8	3 viol.	✓ Clean	`COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N…`
CHEMBL5619134	O70325	—	337.4 Da LogP 3.22 TPSA 68.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCc2c[nH]c3ccc(N(C)C)cc23)c(O)c1`
CHEMBL5619424	P36969	—	346.4 Da LogP 2.93 TPSA 77.8	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(OC(=O)CC)/C(=N/OC(=O)CC)C2)cs1`
CHEMBL5619495	P36969	—	318.4 Da LogP 2.15 TPSA 77.8	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(OC(C)=O)/C(=N/OC(C)=O)C2)cs1`
CHEMBL5620206	P36969	—	205.3 Da LogP 2.05 TPSA 33.1	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(O)CC2)cs1`
CHEMBL5647419	P36969	—	478.9 Da LogP 2.87 TPSA 107.6	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)NCC3CCN(C(=O)CC…`

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
ZINC13470992	1.000	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc(Cl)cc2)cc1`
ZINC2080655874	1.000	349.4 Da LogP 1.60 TPSA 78.4	✓ Ro5	Alert	`CN1CCN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1`
ZINC73278737	1.000	475.3 Da LogP 4.75 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C…`
ZINC1857582435	0.976	342.5 Da LogP 1.15 TPSA 96.2	✓ Ro5	✓ Clean	`NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1`
ZINC206304947	0.889	363.3 Da LogP 3.81 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1`
ZINC206305346	0.889	363.3 Da LogP 3.81 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1`
ZINC222532025	0.842	396.9 Da LogP 3.73 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C…`
ZINC222532084	0.842	396.9 Da LogP 3.73 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)…`
ZINC13544932	0.795	373.9 Da LogP 3.02 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccc(F)c(Cl)c2)cc1`
ZINC13496795	0.762	339.4 Da LogP 2.37 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc(F)cc2)cc1`
ZINC8682391	0.756	321.4 Da LogP 2.23 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccc2)cc1`
ZINC9207368	0.756	321.4 Da LogP 2.23 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1`
ZINC13544940	0.750	390.3 Da LogP 3.54 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC8682694	0.750	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2cccc(Cl)c2)cc1`
ZINC8830322	0.744	369.9 Da LogP 2.56 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)NCc2ccc(Cl)cc2)cc1`
ZINC13496801	0.711	351.5 Da LogP 2.24 TPSA 93.8	✓ Ro5	✓ Clean	`COc1ccc(C/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)cc1`
ZINC610084	0.708	341.5 Da LogP 2.60 TPSA 70.2	✓ Ro5	✓ Clean	`CCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1`
ZINC13598079	0.702	369.9 Da LogP 3.19 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1ccc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)cc1Cl`
ZINC13544999	0.667	349.5 Da LogP 2.85 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1cc(C)cc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)c1`
ZINC8682389	0.667	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccc2Cl)cc1`
ZINC4046170	0.661	348.4 Da LogP 3.20 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2…`
ZINC4046172	0.661	348.4 Da LogP 3.20 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc…`
ZINC11692263	0.656	362.4 Da LogP 3.51 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C…`
ZINC11692264	0.656	362.4 Da LogP 3.51 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)…`
ZINC11692261	0.645	378.4 Da LogP 3.21 TPSA 71.6	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O…`
ZINC11692262	0.645	378.4 Da LogP 3.21 TPSA 71.6	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC…`
ZINC19897269	0.643	404.9 Da LogP 4.82 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1`
ZINC8577742	0.643	294.8 Da LogP 4.38 TPSA 24.4	✓ Ro5	✓ Clean	`Fc1ccc(C/N=C(/S)Nc2ccc(Cl)cc2)cc1`
ZINC17077256	0.640	377.5 Da LogP 2.51 TPSA 96.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NC2CCCC2)cc1`
ZINC6668298	0.636	400.9 Da LogP 3.83 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc…`
ZINC6668299	0.636	400.9 Da LogP 3.83 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2…`
ZINC13545177	0.633	381.5 Da LogP 2.25 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)cc1OC`
ZINC21535217	0.631	403.9 Da LogP 3.84 TPSA 72.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1NC(=O)c1cccn1-c1nnc(N2CCCC2)s1`
ZINC30756	0.628	324.8 Da LogP 2.17 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1`
ZINC17080008	0.627	391.5 Da LogP 2.90 TPSA 96.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NC2CCCCC2)cc1`
ZINC13544995	0.625	381.5 Da LogP 2.25 TPSA 103.0	✓ Ro5	✓ Clean	`COc1cc(N/C(S)=N/Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1`
ZINC44124308	0.622	402.9 Da LogP 2.67 TPSA 70.1	✓ Ro5	✓ Clean	`O=C(O)COCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc…`
ZINC44124313	0.622	402.9 Da LogP 2.67 TPSA 70.1	✓ Ro5	✓ Clean	`O=C(O)COCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2…`
ZINC13496799	0.620	365.4 Da LogP 1.96 TPSA 103.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1`
ZINC32740756	0.619	256.3 Da LogP 2.48 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ccc(C)cc2)n1`
ZINC47302915	0.619	244.3 Da LogP 0.96 TPSA 67.8	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ncccn2)n1`
ZINC4937438	0.619	227.2 Da LogP 1.37 TPSA 89.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1noc(C)c1[N+](=O)[O-]`
ZINC71801454	0.619	242.3 Da LogP 2.17 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ccccc2)n1`
ZINC13005952	0.614	294.4 Da LogP 3.15 TPSA 65.1	✓ Ro5	✓ Clean	`Cc1ccc(O)c(C(=O)NCCc2c[nH]c3ccccc23)c1`
ZINC2441751	0.614	292.4 Da LogP 3.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3C)c2c1`
ZINC2662742	0.614	292.4 Da LogP 3.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1`
ZINC13961388	0.610	314.3 Da LogP 3.73 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccc(F)cc3F)c2c1`
ZINC2237789	0.610	347.2 Da LogP 4.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3Cl)c2c1`
ZINC7006104	0.609	401.9 Da LogP 4.53 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1Cl`
ZINC2048532382	0.609	435.5 Da LogP 2.47 TPSA 84.1	✓ Ro5	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(…`

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.