Protein profile

KP13_00051

DNA gyrase subunit B

Genome: KpKP13

Gene: AHE41975.1 gyrB Structure source: AlphaFold + ColabFold UniProt A0A0H3GXR6

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Amino acids 804

Annotations 9

Features 76

PDB binders 88

Druggability 0.793

Overview

Basic information about this protein and its source genome.

Accession: KP13_00051
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE41975.1 gyrB
Status: annotated
Amino acids: 804
Structure source: AlphaFold + ColabFold

5.6.2.2

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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information. 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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.422
Human E-value: 1.62e-30
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.025
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 88.98

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 0.793

Structure A0A0H3GXR6

Pocket Pocket 3

P2Rank 0.859

Structure A0A0H3GXR6

Pocket Pocket 1

ColabFold model

FPocket 0.907 · Pocket 3

P2Rank 0.9 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 302 / 4744 genomes with a hit

Normalized 0.064

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: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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0046872 Binding to a metal ion.
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.

76 records

Show feature table

Start	End	DB	Term	Name
220	392	FunFam	G3DSA:3.30.230.10:FF:000005	DNA gyrase subunit B
1	220	Gene3D	G3DSA:3.30.565.10	-
1	220	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
397	568	Gene3D	G3DSA:3.40.50.670	-
397	568	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
5	804	NCBIfam	TIGR01059	DNA gyrase subunit B
5	804	InterPro	IPR011557	DNA gyrase, subunit B
732	793	Pfam	PF00986	DNA gyrase B subunit, carboxyl terminus
732	793	InterPro	IPR002288	DNA gyrase B subunit, C-terminal
487	503	PRINTS	PR00418	DNA topoisomerase II family signature
525	537	PRINTS	PR00418	DNA topoisomerase II family signature
113	127	PRINTS	PR00418	DNA topoisomerase II family signature
268	281	PRINTS	PR00418	DNA topoisomerase II family signature
505	522	PRINTS	PR00418	DNA topoisomerase II family signature
35	50	PRINTS	PR00418	DNA topoisomerase II family signature
70	83	PRINTS	PR00418	DNA topoisomerase II family signature
736	752	PRINTS	PR00418	DNA topoisomerase II family signature
420	434	PRINTS	PR00418	DNA topoisomerase II family signature
564	729	Pfam	PF18053	DNA gyrase B subunit insert domain
564	729	InterPro	IPR041423	DNA gyrase subunit B insert domain
418	532	CDD	cd03366	TOPRIM_TopoIIA_GyrB
418	532	InterPro	IPR034160	DNA gyrase subunit B, TOPRIM domain
470	479	PRINTS	PR01159	DNA gyrase subunit B signature
470	479	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
757	769	PRINTS	PR01159	DNA gyrase subunit B signature
757	769	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
196	209	PRINTS	PR01159	DNA gyrase subunit B signature
196	209	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
312	328	PRINTS	PR01159	DNA gyrase subunit B signature
312	328	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
773	789	PRINTS	PR01159	DNA gyrase subunit B signature
773	789	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
5	15	PRINTS	PR01159	DNA gyrase subunit B signature
5	15	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
181	196	PRINTS	PR01159	DNA gyrase subunit B signature
181	196	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
220	242	PRINTS	PR01159	DNA gyrase subunit B signature
220	242	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
360	374	PRINTS	PR01159	DNA gyrase subunit B signature
360	374	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
374	394	PRINTS	PR01159	DNA gyrase subunit B signature
374	394	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
221	392	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
221	392	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
35	797	SMART	SM00433	topII5
35	797	InterPro	IPR001241	DNA topoisomerase, type IIA
704	803	FunFam	G3DSA:3.40.50.670:FF:000004	DNA gyrase subunit B
31	175	SMART	SM00387	HKATPase_4
31	175	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
391	591	FunFam	G3DSA:3.40.50.670:FF:000005	DNA gyrase subunit B
2	803	PANTHER	PTHR45866	DNA GYRASE/TOPOISOMERASE SUBUNIT B
592	682	Gene3D	G3DSA:3.10.20.690	-
418	533	ProSiteProfiles	PS50880	Toprim domain profile.
418	533	InterPro	IPR006171	TOPRIM domain
4	220	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
4	220	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
703	803	Gene3D	G3DSA:3.40.50.670	-
703	803	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
36	216	CDD	cd16928	HATPase_GyrB-like
220	377	CDD	cd00822	TopoII_Trans_DNA_gyrase
422	430	ProSitePatterns	PS00177	DNA topoisomerase II signature.
422	430	InterPro	IPR018522	DNA topoisomerase, type IIA, conserved site
221	396	Gene3D	G3DSA:3.30.230.10	-
221	396	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
2	804	Hamap	MF_01898	DNA gyrase subunit B [gyrB].
2	804	InterPro	IPR011557	DNA gyrase, subunit B
221	390	Pfam	PF00204	DNA gyrase B
221	390	InterPro	IPR013506	DNA topoisomerase, type IIA, subunit B, domain 2
394	795	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
394	795	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
32	174	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
32	174	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
580	600	Coils	Coil	Coil
2	219	FunFam	G3DSA:3.30.565.10:FF:000002	DNA gyrase subunit B
419	531	Pfam	PF01751	Toprim domain
419	531	InterPro	IPR006171	TOPRIM domain

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_A0A0H3GXR6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00051	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
3				0.793
18				0.395

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	13.22	0.678
2	8.51	0.454
3	6.83	0.35
4	4.28	0.176
5	2.72	0.082

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
3				0.907
4				0.84
57				0.558

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	15.37	0.752
2	7.64	0.403
3	6.9	0.356
4	4.26	0.175
5	2.36	0.062

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.

238 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
07N	3TTZ	P0A0K8	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…`
087	3U2K	P0A0K8	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(…`
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`
50M	5CDO	P66937	374.4 Da LogP 1.33 TPSA 134.4	✓ Ro5	✓ Clean	`C[C@@H]1CN2c3ccc(cc3C[C@]4([C@H]2[C@@H](O1)C)C(…`
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…`
55H	5CTY	P0A0K8	295.3 Da LogP 2.44 TPSA 87.3	✓ Ro5	✓ Clean	`c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4`
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`
57W	5D7C	P0A0K8	358.4 Da LogP 3.62 TPSA 84.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(c2c1ncc(c2)c3cccnc3)c4ccccn4`
57X	5D7D	P0A0K8	337.4 Da LogP 3.32 TPSA 76.5	✓ Ro5	Alert	`CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O`
57Y	5D7R	P0A0K8	396.4 Da LogP 3.81 TPSA 132.2	✓ Ro5	✓ Clean	`CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)…`
6EJ	5NPP	P66937	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c…`
883	4P8O	Q6GKU0	377.4 Da LogP 3.36 TPSA 108.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4`
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…`
94H	5NPK	P66937	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cc…`
94K	5NPP	P66937	370.9 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3`
9JG	5MMO	P0AES7	403.4 Da LogP 3.30 TPSA 105.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3`
9JN	5NPK	P66937	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3c…`
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	4KFG	P0AES6	434.5 Da LogP 2.98 TPSA 103.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
DT	5CDM	P66937	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
DU5	6FM4	P66937	374.5 Da LogP 3.18 TPSA 48.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3`
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`
E32	6FQM	P66937	327.4 Da LogP 1.66 TPSA 68.6	✓ Ro5	✓ Clean	`c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F…`
E3E	6FQS	P66937	320.3 Da LogP 3.19 TPSA 52.2	✓ Ro5	✓ Clean	`c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5`
EVO	5CPH	P0A0K8	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)/C(=C\c3cccnc3)/C(=O)N2`
EVP	5CDN	P66937	588.6 Da LogP 1.34 TPSA 160.8	2 viol.	✓ Clean	`C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](…`
EZ6	6M1J	Q9I7C2	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	Q9I7C2	557.5 Da LogP 5.44 TPSA 130.8	2 viol.	✓ Clean	`CCNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C)(C…`
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`
MFX	5CDQ	P66937	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=…`
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…`
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…`
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…`
NOV	P0AES6	8.15	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…`
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…`
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…`
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`
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…`
CHEMBL1275891	P0AES6	7.37	685.1 Da LogP 4.27 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(/C=C/C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[…`
CHEMBL1275887	P0AES6	7.36	621.6 Da LogP 3.70 TPSA 195.6	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3736023	P0A0K8	7.34	387.4 Da LogP 3.58 TPSA 97.6	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3cccnc3)cnc12`
CHEMBL4176270	P0AES6	7.33	428.3 Da LogP 3.48 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC(C)C)c(…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13523519	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
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…`
ZINC1532628	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
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`
ZINC1678872	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
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`
ZINC2047010	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=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`
ZINC3870253	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
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`
ZINC6523446	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
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`
ZINC77311493	0.859	415.5 Da LogP 2.46 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN[C@@H]…`
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`
ZINC12360002	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
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`
ZINC44021607	0.797	481.5 Da LogP 1.63 TPSA 127.2	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)…`

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.