Protein profile

PA3297

ATP-dependent helicase

Genome: NC_002516.2

Gene: PA3297 Structure source: AlphaFold UniProt Q9HYU6

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Amino acids 1326

Annotations 9

Features 36

PDB binders 5

Druggability 0.693

Overview

Basic information about this protein and its source genome.

Accession: PA3297
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3297
Status: annotated
Amino acids: 1326
Structure source: AlphaFold

3.6.4.13

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004386 Catalysis of the reaction: ATP + H2O = ADP + phosphate, to drive the unwinding of a DNA or RNA helix. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0003723 Binding to an RNA molecule or a portion thereof. GO:0003724 Unwinding of an RNA helix, driven by ATP hydrolysis. GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.333
Human E-value: 5.76e-08
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.693

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTDQTPSLDQLVRRLDQAQISDRHRLRRQLHELRKQPDDARLAQWVERFQTSCAKVEARRASVPAIRYDDSLPIAAKRDEIKAAIAAHQVVVIAGETGSGKTTQLPKICLELGRGIHGLIGHTQPRRLAARSVATRVAEEIGTPLGALVGYQVRFEDQSDDSTLVKLMTDGILLAETQHDRYLERYDTLIVDEAHERSLNIDFLLGYLKTLLHRRPDLKLIITSATIDLERFSRHFDGAPVIEVSGRTYPVETWYRPLAAETDEEGNRVEDDLSVDQGILAALDEIAAHEREVGKRPGDVLVFLPGEREIRDAAEMLRKANLRHTEVLPLYARLTPAEQQKIFQPRPGRKIVLSTNVAETSLTVPGIRYVIDSGTARISRYSYRAKVQRLPIEAVSQASANQRKGRCGRVEPGICVRLYSEEDFNARPAFTDPEILRTNLAAVILQMLHLRLGDIEAFPFIEPPDGKAIKDGFTLLQELSAVNREGQLTPLGRQLARLPIDPRLGRMLLEAAQQGSLEEVLTVASALSVQDPRERPVERQQAADQAHAQWKDPDSDFAALINLWRGFEEQRQALGSNALRSWCRKNFLNYLRLREWRDAHRQLTLICRELKLPFGRPAKAEARKPEAKKGASADNEREVPGIDYAAVHKAILSGLLSQIGQKAEEGDYLGARQRRFWIHPSSGIARKRPQWIMAAELVETTKLFARMVAKIEPDWLEPLAGHLIKTNHFEPHWEKRRGQVVAFEQVTLYGLIVIGRRPVHYGPIDPPVARELFIREGLVRGEINSRAKCLSANRQLLEKLDELEAKARRRDILADEETLFAYYDARLPADIYQTASFEKWYARERQNQPDLLLMREEDVLAREASEVTAAQYPDRLRLGDLHLSLSYQFEPGTARDGVTVRVPAPLLPQLPAERIDWLVPGLLYDKAVALVRNLPKAIRKSFVPVPDFVRAALERITFGEGSLPQVLGRELQRMTGVRVADEAWAEAATQLDDHLRMNIEVVDAQGKFLGEGRDLAELTARFAEASQAALAIPQADKEQQRPVEAKAFASVAEKAQQKVAGLSMTVYPALVEEQGEVKEGRFPTQAEADYQHRRALQRLLLQQLAEPAKYLRAKLPGQTEMGLLYRELGRVEALVEDILLASLDSCVLQGESLPRDGAALAALAERKRAAWNEHAERLARLVLDILKLWHGLQKRFKGKVELAMTVPLNDVKGQLANLVYPGFVRATPLEWLKEYPRYLKAIEQRLDKVAGQVQRDRVWSGELGELWAQYQARLAKHAQEGKRDAELQVYRWMLEEYRVSLFAQQLGTRLPVSDKRLAKQWSQVEG

MTDQTPSLDQLVRRLDQAQISDRHRLRRQLHELRKQPDDARLAQWVERFQTSCAKVEARRASVPAIRYDDSLPIAAKRDEIKAAIAAHQVVVIAGETGSGKTTQLPKICLELGRGIHGLIGHTQPRRLAARSVATRVAEEIGTPLGALVGYQVRFEDQSDDSTLVKLMTDGILLAETQHDRYLERYDTLIVDEAHERSLNIDFLLGYLKTLLHRRPDLKLIITSATIDLERFSRHFDGAPVIEVSGRTYPVETWYRPLAAETDEEGNRVEDDLSVDQGILAALDEIAAHEREVGKRPGDVLVFLPGEREIRDAAEMLRKANLRHTEVLPLYARLTPAEQQKIFQPRPGRKIVLSTNVAETSLTVPGIRYVIDSGTARISRYSYRAKVQRLPIEAVSQASANQRKGRCGRVEPGICVRLYSEEDFNARPAFTDPEILRTNLAAVILQMLHLRLGDIEAFPFIEPPDGKAIKDGFTLLQELSAVNREGQLTPLGRQLARLPIDPRLGRMLLEAAQQGSLEEVLTVASALSVQDPRERPVERQQAADQAHAQWKDPDSDFAALINLWRGFEEQRQALGSNALRSWCRKNFLNYLRLREWRDAHRQLTLICRELKLPFGRPAKAEARKPEAKKGASADNEREVPGIDYAAVHKAILSGLLSQIGQKAEEGDYLGARQRRFWIHPSSGIARKRPQWIMAAELVETTKLFARMVAKIEPDWLEPLAGHLIKTNHFEPHWEKRRGQVVAFEQVTLYGLIVIGRRPVHYGPIDPPVARELFIREGLVRGEINSRAKCLSANRQLLEKLDELEAKARRRDILADEETLFAYYDARLPADIYQTASFEKWYARERQNQPDLLLMREEDVLAREASEVTAAQYPDRLRLGDLHLSLSYQFEPGTARDGVTVRVPAPLLPQLPAERIDWLVPGLLYDKAVALVRNLPKAIRKSFVPVPDFVRAALERITFGEGSLPQVLGRELQRMTGVRVADEAWAEAATQLDDHLRMNIEVVDAQGKFLGEGRDLAELTARFAEASQAALAIPQADKEQQRPVEAKAFASVAEKAQQKVAGLSMTVYPALVEEQGEVKEGRFPTQAEADYQHRRALQRLLLQQLAEPAKYLRAKLPGQTEMGLLYRELGRVEALVEDILLASLDSCVLQGESLPRDGAALAALAERKRAAWNEHAERLARLVLDILKLWHGLQKRFKGKVELAMTVPLNDVKGQLANLVYPGFVRATPLEWLKEYPRYLKAIEQRLDKVAGQVQRDRVWSGELGELWAQYQARLAKHAQEGKRDAELQVYRWMLEEYRVSLFAQQLGTRLPVSDKRLAKQWSQVEG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

3.6.4.13

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004386 Catalysis of the reaction: ATP + H2O = ADP + phosphate, to drive the unwinding of a DNA or RNA helix.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0003723 Binding to an RNA molecule or a portion thereof.
GO:0003724 Unwinding of an RNA helix, driven by ATP hydrolysis.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0006364 Any process involved in the conversion of a primary ribosomal RNA (rRNA) transcript into one or more mature rRNA molecules.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.

Sequence Features

Domain/signature hits from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
457	554	FunFam	G3DSA:1.20.120.1080:FF:000005	ATP-dependent helicase HrpA
274	451	ProSiteProfiles	PS51194	Superfamilies 1 and 2 helicase C-terminal domain profile.
274	451	InterPro	IPR001650	Helicase, C-terminal
69	254	SMART	SM00487	ultradead3
69	254	InterPro	IPR014001	Helicase superfamily 1/2, ATP-binding domain
20	247	Gene3D	G3DSA:3.40.50.300	-
20	247	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
474	558	Pfam	PF04408	Helicase associated domain (HA2)
474	558	InterPro	IPR007502	Helicase-associated domain
248	427	FunFam	G3DSA:3.40.50.300:FF:000439	ATP-dependent RNA helicase HrpA
248	427	Gene3D	G3DSA:3.40.50.300	-
248	427	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
786	806	Coils	Coil	Coil
647	723	Pfam	PF07717	Oligonucleotide/oligosaccharide-binding (OB)-fold
647	723	InterPro	IPR011709	DEAD-box helicase, OB fold
74	591	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
74	591	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
471	561	SMART	SM00847	ha2_5
471	561	InterPro	IPR007502	Helicase-associated domain
13	1323	NCBIfam	TIGR01967	ATP-dependent RNA helicase HrpA
13	1323	InterPro	IPR010222	RNA helicase HrpA
27	247	FunFam	G3DSA:3.40.50.300:FF:000575	ATP-dependent helicase hrpA
736	1323	Pfam	PF11898	Domain of unknown function (DUF3418)
736	1323	InterPro	IPR024590	RNA helicase HrpA, C-terminal
72	244	CDD	cd17989	DEXHc_HrpA
69	729	PANTHER	PTHR18934	ATP-DEPENDENT RNA HELICASE
294	410	Pfam	PF00271	Helicase conserved C-terminal domain
294	410	InterPro	IPR001650	Helicase, C-terminal
87	391	SMART	SM00382	AAA_5
87	391	InterPro	IPR003593	AAA+ ATPase domain
311	411	SMART	SM00490	helicmild6
311	411	InterPro	IPR001650	Helicase, C-terminal
249	419	CDD	cd18791	SF2_C_RHA
456	552	Gene3D	G3DSA:1.20.120.1080	-
82	245	ProSiteProfiles	PS51192	Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile.
82	245	InterPro	IPR014001	Helicase superfamily 1/2, ATP-binding 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 + 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 PA3297	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
1				0.693
4				0.331
3				0.285

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.

55 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
ALF	5VHD	Q05B79	103.0 Da LogP 1.30 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al-](F)(F)F`
ANP	5I8Q	P53131	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)…`
BEF	5LTK	G0RY84	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BTB	6RM8	G0SEG4	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
CAC	5LTA	G0RY84	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[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).

No ChEMBL hits found through similar proteins.

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
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(=…`
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](…`
ZINC1532515	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…`
ZINC1571045	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…`
ZINC2046931	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](…`
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]…`
ZINC3201893	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](…`
ZINC3860156	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](…`
ZINC3977897	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…`
ZINC4806442	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…`
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…`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC105469665	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC5615251	0.677	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615253	0.677	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC5615258	0.677	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615263	0.677	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC31516918	0.672	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC5486730	0.667	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486734	0.667	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC5486740	0.667	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`

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.