Protein profile

PA3168

DNA gyrase subunit A

Genome: NC_002516.2

Gene: gyrA PA3168 Structure source: AlphaFold UniProt P48372

Export view

Amino acids 923

Annotations 12

Features 38

PDB binders 24

Druggability 0.62

Overview

Basic information about this protein and its source genome.

Accession: PA3168
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: gyrA PA3168
Status: annotated
Amino acids: 923
Structure source: 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:0009330 Complex that possesses DNA topoisomerase II (double strand cut, ATP-hydrolyzing) activity. 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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.401
Human E-value: 2.93e-14
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 0.62

Structure –

Pocket –

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: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:0009330 Complex that possesses DNA topoisomerase II (double strand cut, ATP-hydrolyzing) activity.
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: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: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.
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: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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

38 records

Show feature table

Start	End	DB	Term	Name
32	507	Pfam	PF00521	DNA gyrase/topoisomerase IV, subunit A
880	923	MobiDBLite	mobidb-lite	consensus disorder prediction
30	510	CDD	cd00187	TOP4c
30	510	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
30	523	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
30	523	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
236	334	Gene3D	G3DSA:3.30.1360.40	-
11	500	SMART	SM00434	topIV4
11	500	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
32	251	FunFam	G3DSA:3.90.199.10:FF:000001	DNA gyrase subunit A
534	898	SUPERFAMILY	SSF101904	GyrA/ParC C-terminal domain-like
534	898	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
4	887	PANTHER	PTHR43493	DNA GYRASE/TOPOISOMERASE SUBUNIT A
890	923	MobiDBLite	mobidb-lite	consensus disorder prediction
500	520	Coils	Coil	Coil
788	833	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
788	833	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
539	586	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
539	586	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
689	732	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
689	732	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
837	883	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
837	883	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
591	638	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
591	638	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
737	781	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
737	781	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
32	507	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
1	885	Hamap	MF_01897	DNA gyrase subunit A [gyrA].
1	885	InterPro	IPR005743	DNA gyrase, subunit A
32	522	Gene3D	G3DSA:3.90.199.10	Topoisomerase II, domain 5
32	522	InterPro	IPR013758	DNA topoisomerase, type IIA, domain A, alpha-beta
532	885	Gene3D	G3DSA:2.120.10.90	-
532	885	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
236	334	FunFam	G3DSA:3.30.1360.40:FF:000002	DNA gyrase subunit A
8	638	NCBIfam	TIGR01063	DNA gyrase subunit A
371	493	Gene3D	G3DSA:1.10.268.10	Topoisomerase, domain 3
371	493	InterPro	IPR013757	DNA topoisomerase, type IIA, alpha-helical domain superfamily

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...

Legend High Medium Low

Structural evidence

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3168	AlphaFold	—	—	full sequence	—	Viewing

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
5				0.287
6				0.25
2				0.21

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.

86 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…`
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)…`
CPF	2XCT	Q99XG5	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4`
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](…`
JHN	6QTK	Q99XG5	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…`
CHEMBL4531900	P0AES4	6.30	414.5 Da LogP 3.97 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1`
CHEMBL4530328	P20831	6.22	449.5 Da LogP 2.47 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)…`
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…`

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(…`
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…`
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(=…`
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)…`
ZINC138115734	0.797	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)…`
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`
ZINC10512	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)[…`
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…`
ZINC3983944	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)[…`
ZINC404254	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)[…`
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…`
ZINC404256	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…`
ZINC404257	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)[nH…`
ZINC8613543	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)…`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1842158	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC8613167	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.