Protein profile

KP13_05149

Lactoylglutathione lyase

Genome: KpKP13

Gene: gloA AHE44268.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GYY2

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Amino acids 129

Annotations 5

Features 15

PDB binders 16

Druggability 0.282

Overview

Basic information about this protein and its source genome.

Accession: KP13_05149
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: gloA AHE44268.1
Status: annotated
Amino acids: 129
Structure source: AlphaFold + ColabFold

4.4.1.5

GO:0004462 Catalysis of the reaction: (R)-S-lactoylglutathione = glutathione + methylglyoxal. GO:0046872 Binding to a metal ion. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0019243 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of methylglyoxal, CH3-CO-CHO, into pyruvate via the intermediate (R)-S-lactoyl-glutathione. Glutathione is used in the first step of the pathway and then regenerated in the second step.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.915
Human E-value: 1.03e-23
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.38

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 0.282

Structure A0A0H3GYY2

Pocket Pocket 2

P2Rank 0.021

Structure A0A0H3GYY2

Pocket Pocket 1

ColabFold model

FPocket 0.164 · Pocket 4

P2Rank 0.019 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 176 / 4744 genomes with a hit

Normalized 0.037

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

4.4.1.5

Gene Ontology (GO)

GO:0004462 Catalysis of the reaction: (R)-S-lactoylglutathione = glutathione + methylglyoxal.
GO:0046872 Binding to a metal ion.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0019243 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of methylglyoxal, CH3-CO-CHO, into pyruvate via the intermediate (R)-S-lactoyl-glutathione. Glutathione is used in the first step of the pathway and then regenerated in the second step.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
1	127	Gene3D	G3DSA:3.10.180.10	-
1	127	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
1	118	CDD	cd16358	GlxI_Ni
1	122	NCBIfam	TIGR00068	lactoylglutathione lyase
1	122	InterPro	IPR004361	Glyoxalase I
1	120	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
1	120	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
1	123	PANTHER	PTHR46036	LACTOYLGLUTATHIONE LYASE
2	117	Pfam	PF00903	Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
2	117	InterPro	IPR004360	Glyoxalase/fosfomycin resistance/dioxygenase domain
1	122	SUPERFAMILY	SSF54593	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
1	122	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
63	75	ProSitePatterns	PS00935	Glyoxalase I signature 2.
63	75	InterPro	IPR018146	Glyoxalase I, conserved site
1	125	FunFam	G3DSA:3.10.180.10:FF:000002	Lactoylglutathione lyase

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_A0A0H3GYY2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05149	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
2				0.282

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				1.23	0.012
2				1.0	0.005

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				1.08	0.007

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.

127 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
3WL	4X2A	Q9CPU0	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2`
CBW	4PV5	Q9CPU0	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`
E1L	6L0U	Q9CPU0	391.4 Da LogP 4.82 TPSA 40.3	✓ Ro5	Alert	`c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(…`
GIP	1QIN	Q04760	570.4 Da LogP -0.63 TPSA 202.5	2 viol.	✓ Clean	`c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[…`
GNB	1QIP	Q04760	488.5 Da LogP -1.00 TPSA 231.4	1 viol.	✓ Clean	`c1cc(ccc1COC(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[…`
GSB	1FRO	Q04760	397.5 Da LogP -0.20 TPSA 158.8	✓ Ro5	✓ Clean	`c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H…`
GSH	6BNZ	B6TPH0	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`
GTX	1BH5	Q04760	392.5 Da LogP -0.54 TPSA 160.4	✓ Ro5	✓ Clean	`CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=…`
HPU	3W0T	Q04760	356.4 Da LogP 2.79 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3`
HPW	3W0U	Q04760	449.5 Da LogP 2.16 TPSA 134.6	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)…`
IMN	4KYK	Q9CPU0	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O`
MGI	2ZA0	Q9CPU0	304.3 Da LogP 3.00 TPSA 96.2	✓ Ro5	Alert	`Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O`
SIN	4MTQ	Q9I5L8	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TAM	4MTT	Q9I5L8	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
ZBF	4OPN	Q9CPU0	448.4 Da LogP -0.95 TPSA 199.4	1 viol.	✓ Clean	`C#Cc1cccc(c1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC…`
ZST	4KYH	Q9CPU0	419.4 Da LogP 3.70 TPSA 85.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)…`

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
CHEMBL3629116	Q04760	9.52	1611.3 Da LogP -2.85 TPSA 597.9	3 viol.	✓ Clean	`O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC…`
CHEMBL4473806	Q04760	9.02	1944.9 Da LogP -3.72 TPSA 754.1	3 viol.	✓ Clean	`O=C(O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=…`
CHEMBL3629115	Q04760	9.00	2033.9 Da LogP 2.97 TPSA 622.8	3 viol.	✓ Clean	`O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC…`
CHEMBL4436073	Q04760	9.00	448.4 Da LogP -0.95 TPSA 199.4	1 viol.	✓ Clean	`C#Cc1cccc(N(O)C(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O…`
CC9	Q04760	8.30	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)…`
CHEMBL549339	P50107	8.21	617.3 Da LogP 0.46 TPSA 236.7	2 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)…`
CHEMBL4450158	Q04760	8.15	466.5 Da LogP -0.41 TPSA 199.4	1 viol.	✓ Clean	`C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)…`
CHEMBL4438930	Q04760	8.00	568.3 Da LogP 0.22 TPSA 199.4	2 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(I)cc1)C…`
HPJ	Q04760	7.96	375.4 Da LogP 3.81 TPSA 69.3	✓ Ro5	✓ Clean	`COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4`
CHEMBL1160349	Q04760	7.85	521.3 Da LogP 0.38 TPSA 199.4	2 viol.	✓ Clean	`NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=…`
CHEMBL128872	Q04760	7.85	521.3 Da LogP 0.38 TPSA 199.4	2 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)…`
CHEMBL128935	Q04760	7.85	442.5 Da LogP -0.39 TPSA 199.4	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O…`
CHEMBL2203978	Q04760	7.85	361.4 Da LogP 3.42 TPSA 69.3	✓ Ro5	✓ Clean	`COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21`
CHEMBL127840	Q04760	7.80	450.5 Da LogP -0.01 TPSA 199.4	1 viol.	✓ Clean	`CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C…`
CHEMBL128836	Q04760	7.75	464.5 Da LogP 0.38 TPSA 199.4	1 viol.	✓ Clean	`CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)…`
CHEMBL4559486	Q04760	7.72	466.5 Da LogP -0.41 TPSA 199.4	1 viol.	✓ Clean	`C#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O…`
CHEMBL3220929	Q04760	7.58	586.6 Da LogP 5.45 TPSA 142.2	2 viol.	✓ Clean	`C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4cccc…`
CHEMBL1163011	P50107	7.49	504.3 Da LogP -0.77 TPSA 211.4	2 viol.	✓ Clean	`N[C@@H](CNC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)…`
CHEMBL2203976	Q04760	7.40	436.5 Da LogP 3.92 TPSA 103.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4…`
CHEMBL1160350	Q04760	7.34	476.9 Da LogP 0.27 TPSA 199.4	1 viol.	✓ Clean	`NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=…`
CHEMBL131578	Q04760	7.34	476.9 Da LogP 0.27 TPSA 199.4	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)…`
CHEMBL3220931	Q04760	7.34	465.5 Da LogP 5.27 TPSA 105.2	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)n…`
CHEMBL3629119	Q04760	7.34	577.0 Da LogP 0.85 TPSA 211.7	2 viol.	✓ Clean	`CCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)…`
CHEMBL3220930	Q04760	7.29	507.5 Da LogP 4.83 TPSA 122.3	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3…`
CHEMBL3220932	Q04760	7.27	407.9 Da LogP 4.13 TPSA 96.0	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1F`
CHEMBL218644	Q04760	7.10	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…`
CHEMBL560959	P50107	6.91	617.3 Da LogP 0.18 TPSA 236.7	2 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)…`
CHEMBL3629118	Q04760	6.89	533.0 Da LogP 0.49 TPSA 202.4	2 viol.	✓ Clean	`CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=…`
CHEMBL4584432	Q9CPU0	6.82	290.3 Da LogP 2.91 TPSA 107.2	✓ Ro5	Alert	`Cc1cc(O)c(O)c(Oc2cc(C)c(C(=O)O)c(O)c2)c1`
CHEMBL1160353	Q04760	6.80	442.5 Da LogP -0.39 TPSA 199.4	1 viol.	✓ Clean	`NC(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)…`
CHEMBL129965	Q04760	6.77	436.5 Da LogP -0.40 TPSA 199.4	1 viol.	✓ Clean	`CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(…`
CHEMBL128447	Q04760	6.75	422.5 Da LogP -0.79 TPSA 199.4	1 viol.	✓ Clean	`CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…`
CHEMBL2203975	Q04760	6.60	302.3 Da LogP 3.90 TPSA 58.0	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)cc(-c2ccc3[nH]ccc3c2)n1O`
CHEMBL2203963	Q04760	6.58	360.4 Da LogP 4.02 TPSA 56.4	✓ Ro5	✓ Clean	`COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21`
CHEMBL2203974	Q04760	6.55	303.3 Da LogP 3.30 TPSA 70.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)cc(-c2cnc3[nH]ccc3c2)n1O`
CHEMBL2203965	Q04760	6.52	374.4 Da LogP 4.41 TPSA 56.4	✓ Ro5	✓ Clean	`COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21`
CHEMBL2203966	Q04760	6.52	359.4 Da LogP 4.57 TPSA 60.0	✓ Ro5	✓ Clean	`CCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21`
CHEMBL3629117	Q04760	6.48	548.0 Da LogP -0.23 TPSA 228.5	2 viol.	✓ Clean	`NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(…`
CHEMBL4559294	Q04760	6.43	395.9 Da LogP 4.75 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(-c2cccc(Cl)c2)c2cccnc12)c1ccccn1`
CHEMBL4516514	Q04760	6.34	449.5 Da LogP 4.23 TPSA 90.4	✓ Ro5	✓ Clean	`COc1cc(CCc2cc(NS(=O)(=O)c3ccccn3)c3ncccc3c2)cc(…`
CHEMBL2203977	Q04760	6.32	435.5 Da LogP 4.52 TPSA 90.3	✓ Ro5	✓ Clean	`NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4…`
CHEMBL4543065	Q04760	6.32	395.9 Da LogP 4.75 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(-c2ccc(Cl)cc2)c2cccnc12)c1ccccn1`
CHEMBL4539074	Q04760	6.30	361.4 Da LogP 4.10 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(-c2ccccc2)c2cccnc12)c1ccccn1`
CHEMBL2203967	Q04760	6.29	373.5 Da LogP 4.96 TPSA 60.0	✓ Ro5	✓ Clean	`CCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21`
CHEMBL4457949	Q04760	6.27	430.3 Da LogP 5.40 TPSA 72.0	1 viol.	✓ Clean	`O=S(=O)(Nc1ccc(-c2ccc(Cl)c(Cl)c2)c2cccnc12)c1cc…`
MYC	Q04760	6.25	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O`
CHEMBL4571524	Q04760	6.23	425.9 Da LogP 4.76 TPSA 81.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1…`
CHEMBL4573731	Q04760	6.19	391.5 Da LogP 4.11 TPSA 81.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1`
CHEMBL4466017	Q04760	6.14	379.4 Da LogP 4.24 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(-c2ccc(F)cc2)c2cccnc12)c1ccccn1`
PIT	Q04760	6.12	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O`
CHEMBL129597	Q04760	6.10	408.4 Da LogP -1.18 TPSA 199.4	1 viol.	✓ Clean	`CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O…`
CHEMBL4514413	Q04760	6.10	389.5 Da LogP 4.22 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(CCc2ccccc2)c2cccnc12)c1ccccn1`
CHEMBL4532036	Q04760	6.10	407.5 Da LogP 4.35 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(CCc2ccc(F)cc2)c2cccnc12)c1ccccn1`
CHEMBL1701911	Q04760	—	271.3 Da LogP 2.65 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1`
CHEMBL1910548	Q04760	—	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1`
CHEMBL1910549	Q04760	—	331.4 Da LogP 3.59 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
CHEMBL3220928	Q04760	—	718.8 Da LogP 5.37 TPSA 183.3	3 viol.	✓ Clean	`CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=…`
CHEMBL3299110	Q04760	—	558.4 Da LogP -1.14 TPSA 211.4	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)OCCCCOC(=O)CBr)C…`
CHEMBL4129274	Q04760	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL44509	Q04760	—	300.4 Da LogP 3.89 TPSA 36.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1`
CHEMBL517039	Q04760	—	612.6 Da LogP 3.36 TPSA 136.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…`

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
ZINC123860	1.000	271.3 Da LogP 2.65 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1`
ZINC13339192	1.000	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1`
ZINC13340303	1.000	300.4 Da LogP 3.89 TPSA 36.9	✓ Ro5	✓ Clean	`COc1cc(/C=C\c2ccc(OC)c(OC)c2)cc(OC)c1`
ZINC14036	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1`
ZINC1616881	1.000	300.4 Da LogP 3.89 TPSA 36.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1`
ZINC17255287	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857623737	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1`
ZINC1857743026	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC2053512126	1.000	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1`
ZINC2293792073	1.000	300.4 Da LogP 3.89 TPSA 36.9	✓ Ro5	✓ Clean	`COc1cc(C=Cc2ccc(OC)c(OC)c2)cc(OC)c1`
ZINC31261437	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC3148790	1.000	331.4 Da LogP 3.59 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)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`
ZINC3871633	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12`
ZINC3884664	1.000	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1`
ZINC538557	1.000	419.4 Da LogP 3.70 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccc…`
ZINC5552326	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1`
ZINC601283	1.000	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1`
ZINC899824	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC227493	0.952	317.4 Da LogP 3.20 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1`
ZINC2122978	0.943	390.4 Da LogP 3.90 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O)cc1`
ZINC2356428976	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O`
ZINC34581303	0.912	234.3 Da LogP 1.96 TPSA 63.6	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(C)=O)ccc1O`
ZINC5543044	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O`
ZINC4547383	0.892	390.4 Da LogP 3.90 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1`
ZINC1903857764	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O`
ZINC31430198	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430201	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430204	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC5115722	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC5131035	0.833	355.4 Da LogP 4.33 TPSA 68.7	✓ Ro5	✓ Clean	`COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1`
ZINC35685	0.822	345.4 Da LogP 3.67 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2`
ZINC2039408	0.820	371.8 Da LogP 4.02 TPSA 57.5	✓ Ro5	✓ Clean	`COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12`
ZINC3800222	0.820	386.8 Da LogP 3.69 TPSA 71.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)…`
ZINC1777699113	0.814	425.4 Da LogP 3.76 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2csc…`
ZINC4475078	0.813	323.3 Da LogP 3.27 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1`
ZINC6238092	0.813	369.4 Da LogP 3.78 TPSA 96.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1`
ZINC96295786	0.813	324.4 Da LogP 3.72 TPSA 65.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C(\CC(N)=O)c2nc3ccccc3s2)cc1`
ZINC601272	0.811	415.8 Da LogP 3.47 TPSA 94.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(…`
ZINC2819534	0.804	359.4 Da LogP 4.06 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2`
ZINC38763	0.804	330.4 Da LogP 2.99 TPSA 81.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1`
ZINC4348749	0.804	344.4 Da LogP 3.25 TPSA 67.4	✓ Ro5	✓ Clean	`CNC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2`
ZINC688861	0.804	373.5 Da LogP 4.45 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCCC2`
ZINC13809379	0.804	384.9 Da LogP 3.93 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)…`
ZINC12602328	0.800	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1`
ZINC2053511772	0.800	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1cccc(C=C(CC(=O)O)c2nc3ccccc3s2)c1`
ZINC3884666	0.800	325.4 Da LogP 4.32 TPSA 59.4	✓ Ro5	✓ Clean	`COc1cccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)c1`
ZINC5832686	0.796	353.4 Da LogP 4.10 TPSA 76.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1`
ZINC8380671	0.795	295.4 Da LogP 4.31 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)C/C(=C/c1ccccc1)c1nc2ccccc2s1`
ZINC389992	0.789	331.4 Da LogP 4.18 TPSA 55.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)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.