Protein profile

PA0004

DNA gyrase subunit B

Genome: NC_002516.2

Gene: PA0004 gyrB Structure source: Experimental + AlphaFold UniProt Q9I7C2

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Amino acids 806

Annotations 9

Features 78

PDB binders 70

Druggability 0.61

Overview

Basic information about this protein and its source genome.

Accession: PA0004
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0004 gyrB
Status: annotated
Amino acids: 806
Structure source: Experimental + AlphaFold

5.6.2.2

GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0003918 Catalysis of a DNA topological transformation by transiently cleaving a pair of complementary DNA strands to form a gate through which a second double-stranded DNA segment is passed, after which the severed strands in the first DNA segment are rejoined, driven by ATP hydrolysis. The enzyme changes the linking number in multiples of 2. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.951
Human E-value: 2.9700000000000003e-31
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.61

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

5.6.2.2

Gene Ontology (GO)

GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003918 Catalysis of a DNA topological transformation by transiently cleaving a pair of complementary DNA strands to form a gate through which a second double-stranded DNA segment is passed, after which the severed strands in the first DNA segment are rejoined, driven by ATP hydrolysis. The enzyme changes the linking number in multiples of 2.
GO:0046872 Binding to a metal ion.
GO:0006265 The process in which a transformation is induced in the topological structure of a double-stranded DNA helix, resulting in a change in linking number.
GO:0006261 A DNA replication process that uses parental DNA as a template for the DNA-dependent DNA polymerases that synthesize the new strands.

Sequence Features

Domain/signature hits from InterPro and related databases.

78 records

Show feature table

Start	End	DB	Term	Name
393	593	FunFam	G3DSA:3.40.50.670:FF:000005	DNA gyrase subunit B
72	85	PRINTS	PR00418	DNA topoisomerase II family signature
489	505	PRINTS	PR00418	DNA topoisomerase II family signature
527	539	PRINTS	PR00418	DNA topoisomerase II family signature
115	129	PRINTS	PR00418	DNA topoisomerase II family signature
270	283	PRINTS	PR00418	DNA topoisomerase II family signature
738	754	PRINTS	PR00418	DNA topoisomerase II family signature
422	436	PRINTS	PR00418	DNA topoisomerase II family signature
37	52	PRINTS	PR00418	DNA topoisomerase II family signature
507	524	PRINTS	PR00418	DNA topoisomerase II family signature
399	591	Gene3D	G3DSA:3.40.50.670	-
399	591	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
221	379	CDD	cd00822	TopoII_Trans_DNA_gyrase
222	398	Gene3D	G3DSA:3.30.230.10	-
222	398	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
424	432	ProSitePatterns	PS00177	DNA topoisomerase II signature.
424	432	InterPro	IPR018522	DNA topoisomerase, type IIA, conserved site
566	732	Pfam	PF18053	DNA gyrase B subunit insert domain
566	732	InterPro	IPR041423	DNA gyrase subunit B insert domain
38	217	CDD	cd16928	HATPase_GyrB-like
3	805	PANTHER	PTHR45866	DNA GYRASE/TOPOISOMERASE SUBUNIT B
33	177	SMART	SM00387	HKATPase_4
33	177	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
420	534	CDD	cd03366	TOPRIM_TopoIIA_GyrB
420	534	InterPro	IPR034160	DNA gyrase subunit B, TOPRIM domain
37	799	SMART	SM00433	topII5
37	799	InterPro	IPR001241	DNA topoisomerase, type IIA
4	806	Hamap	MF_01898	DNA gyrase subunit B [gyrB].
4	806	InterPro	IPR011557	DNA gyrase, subunit B
34	176	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
34	176	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
7	219	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
7	219	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
4	220	FunFam	G3DSA:3.30.565.10:FF:000002	DNA gyrase subunit B
705	806	Gene3D	G3DSA:3.40.50.670	-
705	806	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
595	684	Gene3D	G3DSA:3.10.20.690	-
221	394	FunFam	G3DSA:3.30.230.10:FF:000005	DNA gyrase subunit B
222	394	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
222	394	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
222	392	Pfam	PF00204	DNA gyrase B
222	392	InterPro	IPR013506	DNA topoisomerase, type IIA, subunit B, domain 2
595	684	FunFam	G3DSA:3.10.20.690:FF:000002	DNA gyrase subunit B
7	806	NCBIfam	TIGR01059	DNA gyrase subunit B
7	806	InterPro	IPR011557	DNA gyrase, subunit B
314	330	PRINTS	PR01159	DNA gyrase subunit B signature
314	330	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
197	210	PRINTS	PR01159	DNA gyrase subunit B signature
197	210	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
221	243	PRINTS	PR01159	DNA gyrase subunit B signature
221	243	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
182	197	PRINTS	PR01159	DNA gyrase subunit B signature
182	197	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
362	376	PRINTS	PR01159	DNA gyrase subunit B signature
362	376	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
759	771	PRINTS	PR01159	DNA gyrase subunit B signature
759	771	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
775	791	PRINTS	PR01159	DNA gyrase subunit B signature
775	791	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
244	262	PRINTS	PR01159	DNA gyrase subunit B signature
244	262	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
376	396	PRINTS	PR01159	DNA gyrase subunit B signature
376	396	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
7	17	PRINTS	PR01159	DNA gyrase subunit B signature
7	17	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
472	481	PRINTS	PR01159	DNA gyrase subunit B signature
472	481	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
706	805	FunFam	G3DSA:3.40.50.670:FF:000004	DNA gyrase subunit B
396	796	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
396	796	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
421	533	Pfam	PF01751	Toprim domain
421	533	InterPro	IPR006171	TOPRIM domain
4	221	Gene3D	G3DSA:3.30.565.10	-
4	221	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
420	535	ProSiteProfiles	PS50880	Toprim domain profile.
420	535	InterPro	IPR006171	TOPRIM domain
734	795	Pfam	PF00986	DNA gyrase B subunit, carboxyl terminus
734	795	InterPro	IPR002288	DNA gyrase B subunit, C-terminal

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

5 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7PTF	X-ray	1.32 Å	A,B,C	27.4% 1-221	PDBe RCSB PDBj File	Viewing
PDB 8BN6	X-ray	1.60 Å	A	27.4% 1-221	PDBe RCSB PDBj File	Loaded
PDB 6M1J	X-ray	1.70 Å	A,B	25.4% 17-221	PDBe RCSB PDBj File	Loaded
PDB 7PTG	X-ray	2.20 Å	A,B	27.4% 1-221	PDBe RCSB PDBj File	Loaded
PDB 6M1S	X-ray	2.25 Å	A,B	25.4% 17-221	PDBe RCSB PDBj File	Loaded
AlphaFold PA0004	AlphaFold	—	—	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				0.61
3				0.545
1				0.485

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	10.69	0.574
2	4.37	0.183
3	2.62	0.076
4	1.91	0.039

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				0.63
1				0.415

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.

220 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
EZ6	6M1J 1.70 Å Open crystal	511.4 Da LogP 4.67 TPSA 121.6	1 viol.	✓ Clean	`CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5(CC5)C(…`
EZ9	6M1S 2.25 Å Open crystal	557.5 Da LogP 5.44 TPSA 130.8	2 viol.	✓ Clean	`CCNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C)(C…`

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
08B	3U2D	P0A0K8	408.3 Da LogP 2.79 TPSA 104.2	✓ Ro5	✓ Clean	`Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)c3c(cccn3)[N+](=O…`
0R0	5Z9F	P0AES6	119.1 Da LogP 1.26 TPSA 44.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C#N)O`
0WT	4GEE	Q839Z1	371.8 Da LogP 2.15 TPSA 105.8	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc…`
1A0	4HXW	Q839Z1	426.9 Da LogP 3.20 TPSA 109.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
1A1	4HYP	P0AES6	363.4 Da LogP 2.68 TPSA 98.5	✓ Ro5	✓ Clean	`c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5`
27K	5Z9E	P0AES6	194.2 Da LogP 2.35 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(cc1)O`
2CH	7DQS	P0AES6	128.6 Da LogP 2.05 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)Cl`
4CH	7DQW	P0AES6	128.6 Da LogP 2.05 TPSA 20.2	✓ Ro5	✓ Clean	`c1cc(ccc1O)Cl`
4CL	7DQL	P0AES6	144.6 Da LogP 1.75 TPSA 40.5	✓ Ro5	Alert	`c1cc(c(cc1Cl)O)O`
4S4	4ZVI	P0AES7	445.1 Da LogP 2.61 TPSA 111.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br`
54X	5CTU	P0A0K8	234.3 Da LogP 2.71 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc(sc1)c2csc3c2C(=O)N=CN3`
55D	5CTW	P0A0K8	212.3 Da LogP 1.59 TPSA 72.2	✓ Ro5	✓ Clean	`CCCC(=O)Nc1c(ccs1)C(=O)N`
55G	5CTX	P0A0K8	371.4 Da LogP 4.10 TPSA 87.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5ccc…`
57U	5D6P	P0A0K8	266.3 Da LogP 1.77 TPSA 90.0	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)CO`
57V	5D6Q	P0A0K8	339.4 Da LogP 3.85 TPSA 82.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C=C/c3cccnc3`
8H8	5Z9L	P0AES6	137.1 Da LogP 1.40 TPSA 44.0	✓ Ro5	✓ Clean	`c1cc(c(cc1O)F)C#N`
920	4KSG	Q839Z1	448.5 Da LogP 3.36 TPSA 117.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
9JG	5MMO	P0AES7	403.4 Da LogP 3.30 TPSA 105.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3`
A8K	5Z4H	P0AES6	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`c1cc(ccc1O)Sc2ccc(cc2)O`
ANP	1EI1	P0AES6	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)…`
AX7	5Z4H	P0AES6	133.2 Da LogP 1.15 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)N`
B46	3G7E	C3SLN3	422.5 Da LogP 3.44 TPSA 96.0	✓ Ro5	✓ Clean	`C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CC…`
B47	3G7B	P0A0K8	413.5 Da LogP 3.02 TPSA 103.4	✓ Ro5	✓ Clean	`COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(C…`
B48	3G75	P0A0K8	293.4 Da LogP 4.29 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC`
BEF	4PU9	P0AES6	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BHW	6ENG	P0AES6	1110.1 Da LogP 5.57 TPSA 354.9	4 viol.	✓ Clean	`Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]…`
BZ2	5Z9M	P0AES6	162.1 Da LogP 2.13 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(o2)C(=O)O`
CJC	4GGL	Q839Z1	442.9 Da LogP 2.49 TPSA 129.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
CWE	7DQM	P0AES6	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)O`
CWW	6F86	P0AES6	430.3 Da LogP 2.82 TPSA 113.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br`
CZ5	6F8J	P0AES6	351.4 Da LogP 2.06 TPSA 113.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3`
D0H	6F94	P0AES6	403.5 Da LogP 4.84 TPSA 95.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c…`
D0K	6F96	P0AES6	406.4 Da LogP 3.62 TPSA 117.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3ccc(cc3)OC`
DG	6QX2	P0A0K8	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N…`
DOO	4K4O	Q839Z1	434.5 Da LogP 2.98 TPSA 103.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
E0F	6KZV	P0AES6	389.5 Da LogP 4.54 TPSA 65.2	✓ Ro5	✓ Clean	`CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4`
E0L	6KZX	P0AES6	337.3 Da LogP 2.52 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O`
E0R	6KZZ	P0AES6	337.3 Da LogP 2.52 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O`
E0U	6L01	P0AES6	351.4 Da LogP 2.45 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O`
EVO	5CPH	P0A0K8	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)/C(=C\c3cccnc3)/C(=O)N2`
FKR	7C7N	P0AES6	355.3 Da LogP 2.66 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F`
FKU	7C7O	P0AES6	427.4 Da LogP 2.42 TPSA 149.3	1 viol.	✓ Clean	`CNc1cc(cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(…`
G3Z	5MMP	P0AES7	384.4 Da LogP 4.58 TPSA 91.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4`
HE9	7DPR	P0AES6	168.1 Da LogP 0.88 TPSA 66.8	✓ Ro5	Alert	`COC(=O)c1ccc(c(c1)O)O`
HF6	7DPS	P0AES6	178.2 Da LogP 1.58 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(cc1)O`
HF9	7DQF	P0AES6	168.1 Da LogP 0.88 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1O)O`
HFC	7DQI	P0AES6	178.1 Da LogP 1.20 TPSA 70.7	✓ Ro5	Alert	`c1c2c(cc(c1O)O)OC(=O)C=C2`
HFO	7DQJ	P0AES6	152.1 Da LogP 1.30 TPSA 57.5	✓ Ro5	Alert	`CC(=O)c1ccc(c(c1)O)O`
HTT	4KSH	Q839Z1	444.0 Da LogP 3.52 TPSA 107.2	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
HX3	5Z9B	P0AES6	177.0 Da LogP 2.28 TPSA 38.0	✓ Ro5	✓ Clean	`c1cc(c(cc1NN)Cl)Cl`
HX4	5Z9Q	P0AES6	159.2 Da LogP 1.66 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(n[nH]2)N`
HX5	5Z9N	P0AES6	195.1 Da LogP 2.51 TPSA 25.8	✓ Ro5	✓ Clean	`CSc1nc(cc(n1)Cl)Cl`
HX8	5Z4O	P0AES6	186.2 Da LogP 3.18 TPSA 29.5	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)O`
JHN	6RKW	P0AES6	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N…`
JK8	6QX2	P0A0K8	364.8 Da LogP 5.23 TPSA 61.3	1 viol.	✓ Clean	`c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl`
MJU	4KTN	Q839Z1	414.5 Da LogP 3.14 TPSA 109.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5c…`
MPB	7DQU	P0AES6	152.1 Da LogP 1.18 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)O`
N1N	6TCK	P0A0K8	476.3 Da LogP 5.77 TPSA 104.3	1 viol.	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc…`
NPO	7DOR	P0AES6	139.1 Da LogP 1.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])O`
NWK	6TTG	P0A0K8	499.4 Da LogP 3.90 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCC…`
O54	5MMN	P0AES7	320.4 Da LogP 4.06 TPSA 66.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C`
OHB	7DQH	P0AES6	137.1 Da LogP 0.49 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)N)O`
ON2	6YD9	P0AES6	412.3 Da LogP 3.78 TPSA 112.9	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)C…`
Q52	6Z1A	P0A0K8	410.9 Da LogP 4.09 TPSA 50.3	✓ Ro5	✓ Clean	`COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl`
RLI	4DUH	P0AES6	388.5 Da LogP 4.37 TPSA 104.2	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C`
SUY	4GFN	Q839Z1	387.9 Da LogP 2.51 TPSA 96.6	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Sc…`
TBU	4HXW	Q839Z1	74.1 Da LogP 0.78 TPSA 20.2	✓ Ro5	✓ Clean	`CC(C)(C)O`
XAM	4URM	P0A0K8	939.9 Da LogP 4.17 TPSA 258.5	3 viol.	✓ Clean	`Cc1c(c(c([nH]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](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
CBN	P0AES6	8.92	697.1 Da LogP 5.37 TPSA 189.8	3 viol.	✓ Clean	`Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]…`
CHEMBL3314588	P0A0K8	8.92	652.6 Da LogP 2.92 TPSA 151.8	2 viol.	✓ Clean	`CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=…`
CHEMBL2059380	P0A0K8	8.70	514.4 Da LogP 2.93 TPSA 156.6	1 viol.	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4n[…`
CHEMBL4283208	P0AES6	8.70	573.7 Da LogP 3.91 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c…`
CHEMBL4286573	P0AES6	8.70	575.6 Da LogP 3.70 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4294536	P0AES6	8.52	542.6 Da LogP 4.73 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4295081	P0AES6	8.52	568.6 Da LogP 5.43 TPSA 121.9	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
07N	P0A0K8	8.40	421.3 Da LogP 3.13 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc…`
CHEMBL2059379	P0A0K8	8.40	514.4 Da LogP 2.93 TPSA 156.6	1 viol.	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c…`
CHEMBL3809400	P0A0K8	8.40	335.4 Da LogP 3.10 TPSA 76.5	✓ Ro5	Alert	`C=CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL4286625	P0AES6	8.40	444.4 Da LogP 4.98 TPSA 92.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc…`
CHEMBL4291061	P0AES6	8.40	601.6 Da LogP 4.23 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL2059196	P0A0K8	8.30	444.4 Da LogP 3.28 TPSA 125.8	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=…`
CHEMBL4290062	P0AES6	8.30	554.6 Da LogP 4.87 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
1YM	P0AES6	8.22	437.4 Da LogP 4.13 TPSA 117.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C…`
57X	P0A0K8	8.22	337.4 Da LogP 3.32 TPSA 76.5	✓ Ro5	Alert	`CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O`
CHEMBL3808756	P0A0K8	8.22	395.4 Da LogP 3.11 TPSA 102.8	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)n[…`
CHEMBL4281775	P0AES6	8.22	561.6 Da LogP 4.41 TPSA 123.6	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4293447	P0AES6	8.22	542.6 Da LogP 4.90 TPSA 121.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4294467	P0AES6	8.22	601.6 Da LogP 4.05 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4279382	P0AES6	8.15	568.6 Da LogP 5.26 TPSA 99.2	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL3736321	P0A0K8	8.10	498.3 Da LogP 2.54 TPSA 127.0	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=…`
CHEMBL3741798	P0A0K8	8.10	394.5 Da LogP 4.41 TPSA 112.0	✓ Ro5	✓ Clean	`CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[n…`
CHEMBL3809278	P0A0K8	8.10	408.5 Da LogP 3.02 TPSA 96.8	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)N(C)C)nc4)s3…`
CHEMBL3810223	P0A0K8	8.10	435.6 Da LogP 3.07 TPSA 82.9	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s…`
CHEMBL4278317	P0AES6	8.10	554.6 Da LogP 4.92 TPSA 108.0	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4279313	P0AES6	8.10	638.7 Da LogP 3.40 TPSA 149.5	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)N…`
CHEMBL2059375	P0A0K8	8.05	443.4 Da LogP 2.68 TPSA 131.6	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N…`
CHEMBL2152855	P0A0K8	8.05	524.6 Da LogP 2.88 TPSA 179.4	1 viol.	✓ Clean	`CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H…`
CHEMBL2205318	P0A0K8	8.05	939.9 Da LogP 4.17 TPSA 258.5	3 viol.	✓ Clean	`C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[…`
CHEMBL3736385	P0A0K8	8.05	403.4 Da LogP 2.55 TPSA 117.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc…`
CHEMBL3739786	P0A0K8	8.05	430.4 Da LogP 4.31 TPSA 121.2	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)n[…`
CHEMBL3741350	P0A0K8	8.05	362.4 Da LogP 4.18 TPSA 91.8	✓ Ro5	✓ Clean	`C=CCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c…`
CHEMBL3808699	P0A0K8	8.05	337.4 Da LogP 3.32 TPSA 76.5	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3ncc(-c4cccnc4)s3)n[nH]c21`
CHEMBL3809816	P0A0K8	8.05	422.6 Da LogP 4.16 TPSA 79.7	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)n…`
CHEMBL4289650	P0AES6	8.05	560.6 Da LogP 5.01 TPSA 110.7	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4289998	P0AES6	8.05	585.6 Da LogP 3.89 TPSA 140.7	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn…`
CHEMBL1923432	P0A0K8	8.00	431.7 Da LogP 3.78 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c…`
CHEMBL3735341	P0A0K8	8.00	431.5 Da LogP 2.03 TPSA 131.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-n3cnc(C(=O)NC4CC4…`
CHEMBL3741270	P0A0K8	8.00	364.4 Da LogP 4.40 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12`
CHEMBL3809648	P0A0K8	8.00	449.6 Da LogP 3.07 TPSA 82.9	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCN(C)CC5)nc4)…`
CHEMBL2059376	P0A0K8	7.96	457.4 Da LogP 2.94 TPSA 117.6	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=…`
CHEMBL3739453	P0A0K8	7.96	364.4 Da LogP 4.40 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccnc(C(=O)O)c4)s3)n[nH]c12`
CHEMBL3739840	P0A0K8	7.96	380.4 Da LogP 4.10 TPSA 112.0	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH…`
CHEMBL3742199	P0A0K8	7.96	397.4 Da LogP 4.85 TPSA 99.1	✓ Ro5	✓ Clean	`CCCc1c(O)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n…`
CHEMBL3735577	P0A0K8	7.92	389.4 Da LogP 2.32 TPSA 106.7	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3ccn(C)c(=O)c3)c…`
CHEMBL3741475	P0A0K8	7.92	378.5 Da LogP 4.71 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c…`
57Y	P0A0K8	7.89	396.4 Da LogP 3.81 TPSA 132.2	✓ Ro5	✓ Clean	`CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)…`
CHEMBL3736056	P0A0K8	7.89	403.4 Da LogP 2.63 TPSA 106.7	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c…`
CHEMBL3808760	P0A0K8	7.89	408.5 Da LogP 3.02 TPSA 96.8	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3nc(C(=O)N(C)C)c(-c4cccnc4)s3…`
CHEMBL3810056	P0A0K8	7.89	493.6 Da LogP 2.38 TPSA 118.0	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCOCC5)…`
CHEMBL4163243	P0AES6	7.89	483.3 Da LogP 2.39 TPSA 168.1	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O…`
CHEMBL3235096	P0A0K8	7.85	477.4 Da LogP 3.77 TPSA 138.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n…`
CHEMBL3314534	P0A0K8	7.85	417.3 Da LogP 3.43 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL3314541	P0A0K8	7.85	463.3 Da LogP 2.78 TPSA 116.8	✓ Ro5	✓ Clean	`COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]…`
CHEMBL3741327	P0A0K8	7.85	394.5 Da LogP 4.41 TPSA 101.0	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(OC)c4)s3)n[n…`
CHEMBL4286232	P0AES6	7.85	568.6 Da LogP 5.31 TPSA 108.0	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL3314542	P0A0K8	7.82	461.3 Da LogP 2.54 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23O…`
CHEMBL3735121	P0A0K8	7.82	459.5 Da LogP 3.73 TPSA 134.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3c…`
CHEMBL3739580	P0A0K8	7.82	411.5 Da LogP 5.15 TPSA 88.1	1 viol.	✓ Clean	`CCCc1c(OC)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)…`
CHEMBL3739780	P0A0K8	7.82	350.4 Da LogP 4.19 TPSA 74.7	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12`
CHEMBL3808603	P0A0K8	7.82	380.5 Da LogP 3.39 TPSA 79.7	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N(C)C)nc4)s3)n[nH…`
CHEMBL3809114	P0A0K8	7.82	395.4 Da LogP 3.11 TPSA 102.8	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[…`
CHEMBL3314529	P0A0K8	7.80	419.3 Da LogP 2.15 TPSA 118.6	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL1275840	P0AES6	7.77	657.1 Da LogP 4.48 TPSA 189.8	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3314536	P0A0K8	7.75	433.3 Da LogP 2.40 TPSA 118.6	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL3735336	P0A0K8	7.75	384.4 Da LogP 2.89 TPSA 121.4	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc…`
CHEMBL1275843	P0AES6	7.72	650.7 Da LogP 4.47 TPSA 189.8	2 viol.	✓ Clean	`CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H]…`
CHEMBL1275844	P0AES6	7.70	659.1 Da LogP 4.88 TPSA 169.5	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL1923433	P0A0K8	7.70	403.3 Da LogP 3.18 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c…`
CHEMBL1923434	P0A0K8	7.70	403.3 Da LogP 3.18 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2)c(Cl)c…`
CHEMBL3739684	P0A0K8	7.70	474.6 Da LogP 4.92 TPSA 86.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCCCC5)nc4)…`
CHEMBL3809316	P0A0K8	7.70	323.4 Da LogP 2.93 TPSA 76.5	✓ Ro5	Alert	`CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL1275884	P0AES6	7.66	659.0 Da LogP 3.87 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](…`
CHEMBL2059377	P0A0K8	7.64	425.4 Da LogP 3.45 TPSA 112.3	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N…`
CHEMBL3808784	P0A0K8	7.64	379.5 Da LogP 4.44 TPSA 76.5	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(C)C)nc4)s3)n[nH…`
CHEMBL3329317	P0A0K8	7.62	392.4 Da LogP 3.32 TPSA 128.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1`
CHEMBL1275845	P0AES6	7.60	638.6 Da LogP 3.53 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](…`
CHEMBL3736376	P0A0K8	7.60	419.8 Da LogP 2.94 TPSA 134.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cnc(C#N)nc3…`
CHEMBL3741416	P0A0K8	7.60	378.5 Da LogP 4.33 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(CC(=O)O)nc4)s3)n[nH]c…`
CHEMBL4161729	P0AES6	7.55	479.7 Da LogP 2.84 TPSA 146.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2O…`
CHEMBL3740656	P0A0K8	7.54	378.5 Da LogP 4.49 TPSA 80.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c…`
087	P0A0K8	7.52	430.7 Da LogP 3.18 TPSA 104.1	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(…`
CHEMBL3235084	P0A0K8	7.52	425.5 Da LogP 4.40 TPSA 117.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O…`
CHEMBL1275886	P0AES6	7.50	689.5 Da LogP 4.91 TPSA 189.8	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3903891	P0AES6	7.48	516.2 Da LogP 4.21 TPSA 124.2	1 viol.	✓ Clean	`O=C(O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3…`
CHEMBL1275846	P0AES6	7.47	639.1 Da LogP 4.56 TPSA 169.5	1 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL1275883	P0AES6	7.47	648.7 Da LogP 4.25 TPSA 189.8	2 viol.	✓ Clean	`C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H…`
CHEMBL4160665	P0AES6	7.47	493.8 Da LogP 2.93 TPSA 135.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl…`
CHEMBL1923438	P0A0K8	7.46	421.3 Da LogP 3.13 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]…`
CHEMBL3809242	P0A0K8	7.46	337.4 Da LogP 3.24 TPSA 76.5	✓ Ro5	Alert	`CCn1c(=O)c(C)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL3898662	P0AES6	7.42	488.1 Da LogP 3.42 TPSA 124.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)c…`
CHEMBL4162886	P0AES6	7.42	442.3 Da LogP 3.87 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2O…`
CHEMBL2059373	P0A0K8	7.41	456.4 Da LogP 3.42 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2c…`
CHEMBL3235078	P0A0K8	7.41	341.4 Da LogP 2.60 TPSA 110.0	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ccc(-c2nc3cccc(C(N)=O)c3s2)cn1`
NOV	P0A0K8	7.40	612.6 Da LogP 3.63 TPSA 200.0	2 viol.	✓ Clean	`Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C…`
CHEMBL1275842	P0AES6	7.39	714.1 Da LogP 4.46 TPSA 218.9	3 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3329319	P0A0K8	7.39	436.5 Da LogP 3.63 TPSA 126.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)…`
CHEMBL4175379	P0AES6	7.39	442.3 Da LogP 3.87 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC…`
CHEMBL3736517	P0A0K8	7.38	417.5 Da LogP 2.94 TPSA 117.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cn…`

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
ZINC136154	1.000	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccc(O)cc2)cc1`
ZINC138562667	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2…`
ZINC156701	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1785	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC20220	1.000	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
ZINC223227887	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@@H]3CN1CCC(NCc2cc3c(cn…`
ZINC36390838	1.000	389.5 Da LogP 4.54 TPSA 65.2	✓ Ro5	✓ Clean	`CN(Cc1ccccc1NC(=O)c1cc2ccccc2[nH]c1=O)C1CCCCC1`
ZINC4275768	1.000	212.3 Da LogP 1.59 TPSA 72.2	✓ Ro5	✓ Clean	`CCCC(=O)Nc1sccc1C(N)=O`
ZINC4824092	1.000	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C\c1cccnc1`
ZINC6145744	1.000	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C/c1cccnc1`
ZINC142864033	0.955	428.5 Da LogP 3.38 TPSA 125.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@@…`
ZINC1568931	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC113752528	0.893	254.3 Da LogP 3.25 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(-c2ccc(O)cc2)cc1`
ZINC1568932	0.867	236.3 Da LogP 3.52 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568933	0.867	278.4 Da LogP 4.69 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568934	0.867	250.3 Da LogP 3.91 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2023161	0.867	222.3 Da LogP 3.13 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCOC(=O)c1ccc(O)cc1`
ZINC2566003	0.867	264.4 Da LogP 4.30 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1507107	0.857	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1`
ZINC1693418	0.852	278.3 Da LogP 3.60 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1`
ZINC2040347169	0.840	246.3 Da LogP 2.06 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(C=CC(=O)OC)cc1`
ZINC2556292	0.840	246.3 Da LogP 2.06 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1`
ZINC4275758	0.829	226.3 Da LogP 1.98 TPSA 72.2	✓ Ro5	✓ Clean	`CCCCC(=O)Nc1sccc1C(N)=O`
ZINC2878769	0.820	374.4 Da LogP 3.98 TPSA 104.2	✓ Ro5	✓ Clean	`CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1`
ZINC4935	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC1699661	0.813	204.7 Da LogP 3.71 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1ccc(-c2ccc(Cl)cc2)cc1`
ZINC14728393	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC2877859	0.804	401.5 Da LogP 4.63 TPSA 96.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(NC(C)=O)cc3)n2)s1`
ZINC853337	0.804	360.5 Da LogP 4.37 TPSA 87.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1`
ZINC58116	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC58117	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC95581564	0.792	345.4 Da LogP 1.67 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
ZINC2267074	0.788	252.3 Da LogP 1.89 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCOC(=O)COC(=O)c1ccc(O)cc1`
ZINC5109140	0.786	316.3 Da LogP 2.50 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(OCCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC2873518	0.782	388.5 Da LogP 4.37 TPSA 104.2	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1`
ZINC77293473	0.780	329.4 Da LogP 1.15 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(O)cc2c1=O`
ZINC283706	0.778	294.3 Da LogP 4.68 TPSA 58.9	✓ Ro5	✓ Clean	`Oc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1`
ZINC394643	0.778	202.2 Da LogP 2.89 TPSA 49.7	✓ Ro5	✓ Clean	`Oc1ccc(Oc2ccc(O)cc2)cc1`
ZINC5604184	0.778	202.3 Da LogP 3.54 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccccc2)cc1`
ZINC4348965	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC3789759	0.774	345.4 Da LogP 1.97 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC…`
ZINC5141600	0.774	345.4 Da LogP 1.97 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C…`
ZINC853333	0.774	374.5 Da LogP 4.68 TPSA 76.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(OC)cc3)n2)s1`
ZINC87638127	0.773	206.7 Da LogP 2.57 TPSA 25.8	✓ Ro5	✓ Clean	`CSc1cc(Cl)nc(SC)n1`
ZINC214480254	0.765	307.4 Da LogP 3.84 TPSA 49.8	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCOC(=O)c1ccc(O)cc1`
ZINC366933	0.765	332.3 Da LogP 2.01 TPSA 71.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O`
ZINC5850961	0.765	345.4 Da LogP 1.93 TPSA 65.8	✓ Ro5	✓ Clean	`CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1`
ZINC98054055	0.763	250.3 Da LogP 1.89 TPSA 59.1	✓ Ro5	✓ Clean	`O=C1NC(=O)c2ccccc2/C1=C/c1cccnc1`

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.