Protein profile

KP13_00955

DNA gyrase subunit A

Genome: KpKP13

Gene: AHE43517.1 gyrA Structure source: AlphaFold + ColabFold UniProt A0A0H3H0Y6

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Amino acids 877

Annotations 12

Features 39

PDB binders 25

Druggability 0.336

Overview

Basic information about this protein and its source genome.

Accession: KP13_00955
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43517.1 gyrA
Status: annotated
Amino acids: 877
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:0003916 Catalysis of the transient cleavage and passage of individual DNA strands or double helices through one another, resulting a topological transformation in double-stranded DNA. GO:0006259 Any cellular metabolic process involving deoxyribonucleic acid. This is one of the two main types of nucleic acid, consisting of a long, unbranched macromolecule formed from one, or more commonly, two, strands of linked deoxyribonucleotides. 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:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.566
Human E-value: 1.59e-15
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.886
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 86.72

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 0.336

Structure A0A0H3H0Y6

Pocket Pocket 50

P2Rank 0.754

Structure A0A0H3H0Y6

Pocket Pocket 1

ColabFold model

FPocket 0.665 · Pocket 10

P2Rank 0.79 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 404 / 4744 genomes with a hit

Normalized 0.085

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 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:0003916 Catalysis of the transient cleavage and passage of individual DNA strands or double helices through one another, resulting a topological transformation in double-stranded DNA.
GO:0006259 Any cellular metabolic process involving deoxyribonucleic acid. This is one of the two main types of nucleic acid, consisting of a long, unbranched macromolecule formed from one, or more commonly, two, strands of linked deoxyribonucleotides.
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:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
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:0009330 Complex that possesses DNA topoisomerase II (double strand cut, ATP-hydrolyzing) activity.
GO:0034335 Catalytic introduction of negative supercoils into a DNA molecule or region thereof. In bacteria, negative supercoils are only introduced by DNA gyrase, a type II topoisomerase, but not all DNA gyrases are capable of introducing supercoils. In bacteria, the level of supercoiling varies widely between species and has been characterized properly in only a handful of organisms. The best characterized enzyme, from E.coli, is exceptionally proficient at supercoiling and this ability is not representative of all bacteria.
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.

39 records

Show feature table

Start	End	DB	Term	Name
32	279	FunFam	G3DSA:3.90.199.10:FF:000001	DNA gyrase subunit A
1	841	Hamap	MF_01897	DNA gyrase subunit A [gyrA].
1	841	InterPro	IPR005743	DNA gyrase, subunit A
32	521	Gene3D	G3DSA:3.90.199.10	Topoisomerase II, domain 5
32	521	InterPro	IPR013758	DNA topoisomerase, type IIA, domain A, alpha-beta
531	840	FunFam	G3DSA:2.120.10.90:FF:000002	DNA gyrase subunit A
471	491	Coils	Coil	Coil
30	507	CDD	cd00187	TOP4c
30	507	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
8	840	NCBIfam	TIGR01063	DNA gyrase subunit A
236	333	Gene3D	G3DSA:3.30.1360.40	-
5	845	PANTHER	PTHR43493	DNA GYRASE/TOPOISOMERASE SUBUNIT A
538	584	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
538	584	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
793	839	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
793	839	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
744	789	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
744	789	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
645	688	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
645	688	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
588	637	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
588	637	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
692	737	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
692	737	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
236	333	FunFam	G3DSA:3.30.1360.40:FF:000002	DNA gyrase subunit A
370	492	Gene3D	G3DSA:1.10.268.10	Topoisomerase, domain 3
370	492	InterPro	IPR013757	DNA topoisomerase, type IIA, alpha-helical domain superfamily
845	877	MobiDBLite	mobidb-lite	consensus disorder prediction
32	506	Pfam	PF00521	DNA gyrase/topoisomerase IV, subunit A
32	506	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
839	877	MobiDBLite	mobidb-lite	consensus disorder prediction
531	840	Gene3D	G3DSA:2.120.10.90	-
531	840	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
30	521	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
30	521	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
11	499	SMART	SM00434	topIV4
11	499	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
533	851	SUPERFAMILY	SSF101904	GyrA/ParC C-terminal domain-like
533	851	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, 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

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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_A0A0H3H0Y6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00955	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
50				0.336
40				0.211

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				9.13	0.489
2				1.79	0.033

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
10				0.665
34				0.35
51				0.228

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				9.92	0.533
2				1.81	0.034

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.

91 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
31N	4PLB	P20831	509.5 Da LogP 2.28 TPSA 127.7	1 viol.	✓ Clean	`COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC3)(CO4)…`
50M	5CDO	Q99XG5	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(…`
6EJ	5IWI	Q99XG5	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c…`
8MX	5BTL	P9WG47	385.4 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=C…`
94H	5NPK	Q99XG5	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	Q99XG5	370.9 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3`
9JN	5NPK	Q99XG5	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3c…`
AE8	4BUL	Q99XG5	467.5 Da LogP 1.16 TPSA 101.7	✓ Ro5	✓ Clean	`c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(CN5c6c4c(cn…`
ANP	6RKW	P0AES4	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)…`
DG	6QX2	Q99XG5	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…`
DT	5CDM	Q99XG5	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	Q99XG5	374.5 Da LogP 3.18 TPSA 48.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3`
E32	6FQM	Q99XG5	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	Q99XG5	320.3 Da LogP 3.19 TPSA 52.2	✓ Ro5	✓ Clean	`c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5`
EVP	5CDN	Q99XG5	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](…`
GFN	5BTD	P9WG47	375.4 Da LogP 1.98 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)…`
JHN	6RKS	P0AES4	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N…`
JK8	6QX1	Q99XG5	364.8 Da LogP 5.23 TPSA 61.3	1 viol.	✓ Clean	`c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl`
LFX	4Z2D	Q8DPM2	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)…`
MFX	4Z2C	Q8DPM2	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=…`
Q52	6Z1A	P20831	410.9 Da LogP 4.09 TPSA 50.3	✓ Ro5	✓ Clean	`COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl`
RXV	2XCR	Q99XG5	461.6 Da LogP 3.75 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(c…`
SM8	2Y3P	P0AES5	932.3 Da LogP 3.00 TPSA 309.4	3 viol.	✓ Clean	`C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@…`
TR6	4Z2E	Q8DPM2	416.4 Da LogP 1.89 TPSA 101.5	✓ Ro5	✓ Clean	`c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H…`
WCP	5BS3	P20831	507.5 Da LogP 1.72 TPSA 127.6	1 viol.	✓ Clean	`c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c7c5c(cn…`

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
CHEMBL2424893	P20831	8.10	478.6 Da LogP 3.36 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)N…`
CHEMBL2165064	P20831	7.52	463.5 Da LogP 2.24 TPSA 92.4	✓ Ro5	✓ Clean	`N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO…`
CHEMBL2424894	P20831	7.52	450.5 Da LogP 2.66 TPSA 68.6	✓ Ro5	✓ Clean	`O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO…`
CHEMBL1276635	P0AES4	6.92	374.4 Da LogP 3.42 TPSA 71.8	✓ Ro5	✓ Clean	`CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3…`
CHEMBL3702487	P0AES4	6.68	503.9 Da LogP 1.72 TPSA 143.3	1 viol.	✓ Clean	`C[C@@H]1CN(c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)N…`
CHEMBL430	P0C1U9	6.52	389.4 Da LogP 0.97 TPSA 123.0	✓ Ro5	✓ Clean	`CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C…`
CHEMBL4530328	P0C1U9	6.52	449.5 Da LogP 2.47 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)…`
CHEMBL202864	P0C1U9	6.30	360.4 Da LogP 1.79 TPSA 70.1	✓ Ro5	✓ Clean	`O=c1[nH]sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1`
CHEMBL203557	P0C1U9	6.30	353.4 Da LogP 3.44 TPSA 67.8	✓ Ro5	✓ Clean	`O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccnc3)cc1n2C1CC1`
CHEMBL4531900	P0AES4	6.30	414.5 Da LogP 3.97 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1`
CHEMBL4567626	P0AES4	6.22	449.0 Da LogP 4.62 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc…`
CHEMBL4438807	P20831	6.10	447.5 Da LogP 3.60 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccc…`
CHEMBL4445613	P0AES4	6.10	432.5 Da LogP 4.10 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2…`
CHEMBL4537564	P0AES4	6.05	432.5 Da LogP 4.10 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nc(F)cc4ccccc34)CC2)c2ccccc2…`
CHEMBL4570423	P0AES4	6.05	449.0 Da LogP 4.62 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc…`
CPF	P0AES4	6.00	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4`

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(…`
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(=…`
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…`
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…`
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)…`
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(=…`
ZINC12503053	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC33979243	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC33979244	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)…`
ZINC33979245	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=…`
ZINC33979246	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC8215882	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC17107637	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(N)(N)=O)O2)c(…`
ZINC17107641	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(N)(N)=O)O2)c(=…`
ZINC5493427	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(N)(N)=O)O2)c(=O…`
ZINC5493430	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(N)(N)=O)O2)c(=…`
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(=…`
ZINC11422512	0.800	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)…`
ZINC95581564	0.792	345.4 Da LogP 1.67 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
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`
ZINC12503902	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(…`
ZINC1529898	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O…`
ZINC3871118	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)…`
ZINC3875881	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC6090961	0.776	387.1 Da LogP -0.94 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC6524115	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(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…`
ZINC6667024	0.766	256.3 Da LogP -0.86 TPSA 93.5	✓ Ro5	✓ Clean	`COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O`
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`
ZINC169471483	0.750	360.3 Da LogP 1.98 TPSA 95.2	✓ Ro5	✓ Clean	`O=NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1`
ZINC3886912	0.750	373.4 Da LogP 1.84 TPSA 82.8	✓ Ro5	✓ Clean	`CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)…`
ZINC45289474	0.750	359.4 Da LogP 2.06 TPSA 63.6	✓ Ro5	✓ Clean	`CCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
ZINC3869839	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n…`
ZINC404255	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n…`

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.