Protein profile

KP13_04822

2,3-dihydroxybenzoate-AMP ligase

Genome: KpKP13

Gene: AHE43789.1 dhbE Structure source: AlphaFold + ColabFold UniProt A0A0H3GSA9

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Amino acids 525

Annotations 1

Features 18

PDB binders 7

Druggability 0.932

Overview

Basic information about this protein and its source genome.

Accession: KP13_04822
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43789.1 dhbE
Status: annotated
Amino acids: 525
Structure source: AlphaFold + ColabFold

GO:0016878 Catalysis of the joining of an acid and a thiol via a carbon-sulfur bond, with the concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.709
Human E-value: 8.02e-18
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 44.93
DEG E-value: 1.63e-132
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.5

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 0.932

Structure A0A0H3GSA9

Pocket Pocket 1

P2Rank 0.983

Structure A0A0H3GSA9

Pocket Pocket 1

ColabFold model

FPocket 0.543 · Pocket 7

P2Rank 0.948 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 14 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016878 Catalysis of the joining of an acid and a thiol via a carbon-sulfur bond, with the concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
169	340	Gene3D	G3DSA:3.40.50.980	-
13	166	FunFam	G3DSA:3.40.50.980:FF:000004	2,3-dihydroxybenzoate-AMP ligase
10	518	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
21	422	Pfam	PF00501	AMP-binding enzyme
21	422	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
10	517	PANTHER	PTHR43767	LONG-CHAIN-FATTY-ACID--COA LIGASE
174	185	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
174	185	InterPro	IPR020845	AMP-binding, conserved site
4	512	CDD	cd05920	23DHB-AMP_lg
341	415	Gene3D	G3DSA:2.30.38.10	Luciferase; Domain 3
431	506	Pfam	PF13193	AMP-binding enzyme C-terminal domain
431	506	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
341	415	FunFam	G3DSA:2.30.38.10:FF:000003	Vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase
417	522	Gene3D	G3DSA:3.30.300.30	-
417	522	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
417	520	FunFam	G3DSA:3.30.300.30:FF:000008	2,3-dihydroxybenzoate-AMP ligase
15	166	Gene3D	G3DSA:3.40.50.980	-
168	340	FunFam	G3DSA:3.40.50.980:FF:000003	Vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase

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_A0A0H3GSA9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04822	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				0.932

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	28.83	0.928
2	8.86	0.474
3	2.18	0.052
4	2.03	0.045
5	1.44	0.019

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
7				0.543
2				0.434
24				0.295
5				0.253

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	18.06	0.814
2	6.51	0.329
3	4.7	0.206
4	2.63	0.076
5	2.14	0.05

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.

139 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
B5M	5WM4	A0A140DJY3	481.4 Da LogP 0.02 TPSA 212.4	1 viol.	✓ Clean	`Cc1cccc(c1C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@…`
B5V	5WM3	A0A140DJY3	467.3 Da LogP -0.29 TPSA 212.4	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C…`
B5Y	5WM5	A0A140DJY3	481.4 Da LogP 0.02 TPSA 212.4	1 viol.	✓ Clean	`Cc1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([…`
DBH	1MD9	P40871	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(c(c1)O)O)C(=O)O`
J2J	6E97	Q47NR5	483.3 Da LogP -0.59 TPSA 232.6	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C…`
OOB	5WM6	A0A140DJY3	451.3 Da LogP 0.00 TPSA 192.1	1 viol.	✓ Clean	`c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C…`
SAL	5WM2	A0A140DJY3	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=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
CHEMBL608841	P71716	9.57	643.7 Da LogP 1.44 TPSA 215.2	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H…`
CHEMBL611772	P71716	9.54	718.8 Da LogP 1.48 TPSA 246.0	2 viol.	✓ Clean	`CCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(…`
CHEMBL611766	P71716	9.49	716.8 Da LogP 1.40 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(C3CCCCC3)nn2)nc2c1ncn2[C@…`
CHEMBL611777	P71716	9.40	667.7 Da LogP 1.17 TPSA 215.2	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C…`
CHEMBL612049	P71716	9.39	732.9 Da LogP 1.87 TPSA 246.0	2 viol.	✓ Clean	`CCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)…`
CHEMBL612048	P71716	9.34	674.7 Da LogP 0.23 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]…`
CHEMBL611785	P71716	9.32	724.8 Da LogP 1.33 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Cc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C…`
CHEMBL609105	P71716	9.27	702.8 Da LogP 1.01 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(C3CCCC3)nn2)nc2c1ncn2[C@@…`
CHEMBL612052	P71716	9.24	726.8 Da LogP 0.73 TPSA 266.2	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3cccc(O)c3)nn2)nc2c1ncn…`
CHEMBL608839	P71716	9.23	724.8 Da LogP 1.33 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Cc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O…`
CHEMBL611782	P71716	9.21	726.8 Da LogP 0.73 TPSA 266.2	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3ccc(O)cc3)nn2)nc2c1ncn…`
CHEMBL611784	P71716	9.21	704.8 Da LogP 1.09 TPSA 246.0	2 viol.	✓ Clean	`CCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=…`
CHEMBL611775	P71716	9.20	725.8 Da LogP 0.60 TPSA 272.0	3 viol.	✓ Clean	`CCN(CC)CC.Nc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[…`
CHEMBL609101	P71716	9.11	725.8 Da LogP 0.60 TPSA 272.0	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O…`
CHEMBL611780	P71716	9.07	711.8 Da LogP 0.42 TPSA 258.8	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3cccnc3)nn2)nc2c1ncn2[C…`
CHEMBL612041	P71716	9.06	725.8 Da LogP 0.60 TPSA 272.0	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C…`
CHEMBL611774	P71716	9.05	664.7 Da LogP -1.15 TPSA 266.2	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(CO)nn2)nc2c1ncn2[C@@H]1O[…`
CHEMBL5430701	P71716	9.03	756.8 Da LogP 1.75 TPSA 270.2	3 viol.	✓ Clean	`C#CCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3nc(N)c4ncn([C@@H…`
CHEMBL611771	P71716	9.03	658.7 Da LogP 1.52 TPSA 227.3	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H…`
CHEMBL608842	P71716	9.02	724.8 Da LogP 1.33 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Cc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[…`
CHEMBL611767	P71716	9.02	690.8 Da LogP 0.65 TPSA 246.0	2 viol.	✓ Clean	`CC(C)(C)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O…`
CHEMBL611783	P71716	9.02	711.8 Da LogP 0.42 TPSA 258.8	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C…`
CHEMBL456074	P71716	9.00	640.6 Da LogP -0.45 TPSA 214.1	2 viol.	✓ Clean	`Nc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@…`
CHEMBL371502	Q56950	8.97	466.4 Da LogP -1.58 TPSA 212.0	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL612040	P71716	8.95	726.8 Da LogP 0.73 TPSA 266.2	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[…`
CHEMBL612037	P71716	8.89	746.9 Da LogP 2.26 TPSA 246.0	2 viol.	✓ Clean	`CCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O…`
CHEMBL1627105	P71716	8.85	640.6 Da LogP -0.45 TPSA 214.1	2 viol.	✓ Clean	`Nc1nc(-c2cccc(-c3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@…`
CHEMBL608843	P71716	8.85	690.8 Da LogP 0.55 TPSA 246.0	2 viol.	✓ Clean	`CC(C)Cc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(…`
CHEMBL609100	P71716	8.83	711.8 Da LogP 0.42 TPSA 258.8	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3ccncc3)nn2)nc2c1ncn2[C…`
CHEMBL612057	P71716	8.82	714.8 Da LogP 1.31 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(C3=CCCCC3)nn2)nc2c1ncn2[C…`
CHEMBL518346	P71716	8.80	502.4 Da LogP -3.33 TPSA 200.1	2 viol.	✓ Clean	`CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=…`
CHEMBL608840	P71716	8.80	676.8 Da LogP 0.31 TPSA 246.0	2 viol.	✓ Clean	`CCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)…`
CHEMBL612053	P71716	8.73	607.7 Da LogP 0.76 TPSA 201.3	2 viol.	✓ Clean	`CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…`
CHEMBL612051	P71716	8.72	690.8 Da LogP 0.70 TPSA 246.0	2 viol.	✓ Clean	`CCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O…`
CHEMBL218023	P71716	8.64	464.5 Da LogP -0.91 TPSA 202.8	1 viol.	✓ Clean	`Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4cc…`
CHEMBL609107	P71716	8.64	565.7 Da LogP 0.44 TPSA 206.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[C@H](COS(=O)(=…`
CHEMBL612044	P71716	8.58	803.0 Da LogP 3.82 TPSA 246.0	2 viol.	✓ Clean	`CCCCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO…`
CHEMBL611789	P71716	8.52	693.5 Da LogP 0.38 TPSA 215.2	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O…`
CHEMBL608838	P71716	8.50	692.7 Da LogP -0.86 TPSA 272.3	2 viol.	✓ Clean	`CCN(CC)CC.COC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@…`
CHEMBL609103	P71716	8.50	706.7 Da LogP -0.47 TPSA 272.3	2 viol.	✓ Clean	`CCN(CC)CC.CCOC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C…`
CHEMBL609108	P71716	8.50	551.6 Da LogP 0.80 TPSA 195.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C…`
CHEMBL611786	P71716	8.50	551.6 Da LogP 0.80 TPSA 195.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…`
CHEMBL387162	P71716	8.49	450.4 Da LogP -0.55 TPSA 191.8	1 viol.	✓ Clean	`Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4cc…`
CHEMBL611776	P71716	8.49	710.8 Da LogP 1.02 TPSA 246.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C…`
CHEMBL612022	P71716	8.46	551.6 Da LogP 0.80 TPSA 195.0	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](COS…`
CHEMBL612056	P71716	8.46	609.7 Da LogP 1.01 TPSA 201.3	2 viol.	✓ Clean	`CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O…`
CHEMBL218683	P71716	8.43	465.4 Da LogP -2.00 TPSA 214.8	2 viol.	✓ Clean	`Nc1ncnc2ncn([C@@H]3O[C@H](CNS(=O)(=O)NC(=O)c4cc…`
CHEMBL609097	P71716	8.42	566.6 Da LogP -0.65 TPSA 218.0	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL516501	P71716	8.36	516.5 Da LogP -2.94 TPSA 200.1	2 viol.	✓ Clean	`CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(…`
CHEMBL608844	P71716	8.30	567.6 Da LogP -0.23 TPSA 215.2	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…`
CHEMBL612042	P71716	8.29	774.9 Da LogP 3.04 TPSA 246.0	2 viol.	✓ Clean	`CCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(…`
CHEMBL612046	P71716	8.29	608.6 Da LogP 0.71 TPSA 264.0	2 viol.	Alert	`CCN(CC)CC.[N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H]…`
CHEMBL220160	P71716	8.18	466.4 Da LogP -1.58 TPSA 212.0	1 viol.	✓ Clean	`Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4cc…`
CHEMBL461568	P71716	8.15	530.5 Da LogP -2.55 TPSA 200.1	2 viol.	✓ Clean	`CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-…`
CHEMBL1162040	P71716	8.14	484.4 Da LogP -1.44 TPSA 212.0	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL4299745	P71716	7.94	593.6 Da LogP -0.27 TPSA 214.5	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL1162033	P71716	7.92	500.9 Da LogP -0.92 TPSA 212.0	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL1162035	P71716	7.92	484.4 Da LogP -1.44 TPSA 212.0	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL1162037	P71716	7.85	480.5 Da LogP -1.27 TPSA 212.0	1 viol.	✓ Clean	`Cc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N…`
CHEMBL4299747	P71716	7.85	611.6 Da LogP -0.13 TPSA 214.5	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL4299749	P71716	7.84	575.7 Da LogP -0.41 TPSA 214.5	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL1162034	P71716	7.70	500.9 Da LogP -0.92 TPSA 212.0	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL1162036	P71716	7.68	545.3 Da LogP -0.81 TPSA 212.0	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL4299748	P71716	7.68	593.6 Da LogP -0.27 TPSA 214.5	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL608845	P71716	7.61	566.6 Da LogP 0.38 TPSA 202.4	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ccn2[C@@H]1O[C@H](COS(=O)(=…`
CHEMBL1162030	P71716	7.42	468.4 Da LogP -1.14 TPSA 191.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL1162039	P71716	7.40	481.4 Da LogP -1.99 TPSA 238.0	2 viol.	✓ Clean	`Nc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N…`
CHEMBL447500	P71716	7.33	640.6 Da LogP -0.45 TPSA 214.1	2 viol.	✓ Clean	`Nc1nc(-c2ccccc2-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H]…`
CHEMBL1162032	P71716	7.21	500.9 Da LogP -0.92 TPSA 212.0	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL385125	P71716	7.21	432.5 Da LogP 1.15 TPSA 162.3	✓ Ro5	✓ Clean	`Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)NC(=O)c4c…`
CHEMBL611788	P71716	7.21	533.7 Da LogP 2.49 TPSA 165.6	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(…`
CHEMBL438072	P71716	7.04	450.4 Da LogP -1.28 TPSA 191.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL4168282	P71716	6.92	473.5 Da LogP -1.15 TPSA 198.3	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2c[nH]c…`
CHEMBL459679	P71716	6.91	542.5 Da LogP -2.40 TPSA 200.1	2 viol.	✓ Clean	`O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCC…`
CHEMBL1162041	P71716	6.86	482.4 Da LogP -1.87 TPSA 232.2	2 viol.	Alert	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL1162045	P71716	6.76	485.9 Da LogP -1.23 TPSA 204.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL611769	P71716	6.42	595.7 Da LogP 0.26 TPSA 192.5	2 viol.	✓ Clean	`CCN(CC)CC.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=…`
CHEMBL612058	P71716	6.40	553.6 Da LogP 0.13 TPSA 198.2	2 viol.	Alert	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…`
CHEMBL437891	P71716	6.11	465.4 Da LogP -1.70 TPSA 217.8	1 viol.	✓ Clean	`Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…`
CHEMBL609098	P71716	6.10	568.6 Da LogP -0.52 TPSA 209.2	2 viol.	✓ Clean	`CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…`
CHEMBL611787	P71716	6.10	531.6 Da LogP 2.27 TPSA 165.6	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(=O)…`
CHEMBL384655	P71716	6.08	430.4 Da LogP 0.92 TPSA 162.3	✓ Ro5	✓ Clean	`Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4…`

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
ZINC28567519	0.735	466.4 Da LogP -1.00 TPSA 215.5	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC14967098	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC12405780	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC1083817667	0.667	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC936069043	0.667	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC936069053	0.667	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC168710640	0.658	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738	0.658	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC400143	0.652	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1O`
ZINC38392758	0.650	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1O)c1ccccc1O`
ZINC404363	0.650	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1O)c1ccccc1O`
ZINC105146	0.619	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1C(=O)O`
ZINC1574270	0.606	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…`
ZINC3861767	0.606	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…`
ZINC2062	0.593	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)O)c1ccccc1O`
ZINC13547650	0.591	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971	0.591	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975	0.591	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980	0.591	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984	0.591	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC82369423	0.583	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(O)c1Br`
ZINC95713705	0.583	264.0 Da LogP 1.70 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(O)c1I`
ZINC105372833	0.582	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.582	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC13518964	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.582	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	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC17107643	0.582	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC1842158	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC204538551	0.582	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC2046931	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.582	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	0.582	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	0.582	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC12503850	0.577	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.577	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.577	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.577	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC1577073	0.577	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccc2)ccc1O`

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.