Protein profile

PA0799

helicase

Genome: NC_002516.2

Gene: PA0799 Structure source: AlphaFold UniProt Q9I5D9

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Amino acids 663

Annotations 9

Features 25

PDB binders 8

Druggability 0.794

Overview

Basic information about this protein and its source genome.

Accession: PA0799
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0799
Status: annotated
Amino acids: 663
Structure source: AlphaFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0003682 Binding to chromatin, the network of fibers of DNA, protein, and sometimes RNA, that make up the chromosomes of the eukaryotic nucleus during interphase. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). 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:0140750 A histone octamer slider activity that spaces nucleosomes along chromosomal DNA. This activity is involved in assembling chromatin in uniform nucleosome arrays to regulate transcription by RNA polymerases I, II, and III, as well as DNA replication, recombination and repair.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 56.25
Human E-value: 4.26e-18
Gut microbiome off-target: hit
Essential (DEG): N
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 0.794

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0003682 Binding to chromatin, the network of fibers of DNA, protein, and sometimes RNA, that make up the chromosomes of the eukaryotic nucleus during interphase.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
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:0140750 A histone octamer slider activity that spaces nucleosomes along chromosomal DNA. This activity is involved in assembling chromatin in uniform nucleosome arrays to regulate transcription by RNA polymerases I, II, and III, as well as DNA replication, recombination and repair.
GO:0031507 An epigenetic gene silencing mechanism in which chromatin is compacted into heterochromatin, resulting in a chromatin conformation refractory to transcription. This process starts with heterochromatin nucleation, its spreading, and ends with heterochromatin boundary formation.
GO:0045944 Any process that activates or increases the frequency, rate or extent of transcription from an RNA polymerase II promoter.
GO:0140658 An activity, driven by ATP hydrolysis, that modulates the contacts between histones and DNA, resulting in a change in chromosome architecture within the nucleosomal array, leading to chromatin remodeling.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
193	404	Gene3D	G3DSA:3.40.50.10810	-
193	404	InterPro	IPR038718	SNF2-like, N-terminal domain superfamily
522	602	SMART	SM00490	helicmild6
522	602	InterPro	IPR001650	Helicase, C-terminal
493	602	Pfam	PF00271	Helicase conserved C-terminal domain
493	602	InterPro	IPR001650	Helicase, C-terminal
167	403	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
167	403	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
184	640	PANTHER	PTHR10799	SNF2/RAD54 HELICASE FAMILY
188	405	CDD	cd18012	DEXQc_arch_SWI2_SNF2
209	475	Pfam	PF00176	SNF2-related domain
209	475	InterPro	IPR000330	SNF2, N-terminal
404	656	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
404	656	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
410	659	Gene3D	G3DSA:3.40.50.300	-
410	659	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
193	404	FunFam	G3DSA:3.40.50.10810:FF:000091	DNA helicase, SNF2/RAD54 family
188	372	SMART	SM00487	ultradead3
188	372	InterPro	IPR014001	Helicase superfamily 1/2, ATP-binding domain
204	364	ProSiteProfiles	PS51192	Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile.
204	364	InterPro	IPR014001	Helicase superfamily 1/2, ATP-binding domain
496	653	ProSiteProfiles	PS51194	Superfamilies 1 and 2 helicase C-terminal domain profile.
496	653	InterPro	IPR001650	Helicase, C-terminal
491	613	CDD	cd18793	SF2_C_SNF
413	659	FunFam	G3DSA:3.40.50.300:FF:000533	Helicase, Snf2 family

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA0799	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				0.491
7				0.32

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.

96 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
AGS	3MWY	P32657	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BEF	5Z3U	P22082	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
DC	6G0L	P32657	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O…`
DG	6G0L	P32657	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	6G0L	P32657	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…`
J7G	6EG3	P51531	392.8 Da LogP 3.87 TPSA 104.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3…`
J7J	6EG2	P51531	478.8 Da LogP 4.07 TPSA 113.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br…`
KH2	5HZR	G2QDW1	221.3 Da LogP 0.55 TPSA 57.2	✓ Ro5	✓ Clean	`C[N+]1(CCCCC1)CCCS(=O)(=O)[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
CHEMBL5564941	P51531	8.92	404.5 Da LogP 2.69 TPSA 100.6	✓ Ro5	✓ Clean	`COc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1`
CHEMBL5415064	P51531	8.70	256.3 Da LogP 2.03 TPSA 75.3	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCCC1`
CHEMBL5571722	P51531	8.57	448.5 Da LogP 2.71 TPSA 109.9	✓ Ro5	✓ Clean	`COCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)c…`
CHEMBL5412292	P51531	8.52	385.5 Da LogP 2.88 TPSA 104.8	✓ Ro5	✓ Clean	`C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccccc2O)nn…`
CHEMBL4278436	P51531	8.30	304.7 Da LogP 3.77 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)F)ns1`
CHEMBL4294655	P51531	8.00	322.7 Da LogP 3.85 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)(F)F)ns1`
CHEMBL5420238	P51531	8.00	267.3 Da LogP 1.83 TPSA 89.8	✓ Ro5	✓ Clean	`Cn1cc(-c2cc(-c3ccccc3O)nnc2N)cn1`
CHEMBL5409404	P51531	7.89	298.4 Da LogP 3.06 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N`
CHEMBL5207330	P51531	7.80	327.4 Da LogP 1.49 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C`
5BW	P51531	7.75	321.4 Da LogP 2.45 TPSA 56.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)/C=C/N2C[C@H]3C[C@@H]2CN3c4cccc…`
CHEMBL5574201	P51531	7.75	378.4 Da LogP 2.16 TPSA 100.6	✓ Ro5	✓ Clean	`COc1cc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)ccn1`
CHEMBL5398829	P51531	7.70	327.4 Da LogP 1.49 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)[C@@H](C)C1`
CHEMBL5401472	P51531	7.70	270.3 Da LogP 2.42 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N`
CHEMBL5428009	P51531	7.70	284.4 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N`
EAM	P51531	7.70	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`
CHEMBL5411199	P51531	7.62	284.4 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N`
CHEMBL5406315	P51531	7.52	284.4 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N`
CHEMBL5425250	P51531	7.50	270.3 Da LogP 2.42 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N`
CHEMBL4286757	P51531	7.48	268.7 Da LogP 3.14 TPSA 66.9	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)Nc2ccnc(Cl)c2)sn1`
QP8	P51531	7.46	371.4 Da LogP 2.49 TPSA 104.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O`
5C0	P51531	7.43	362.4 Da LogP 3.21 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)/C=C/N2[C@H]3CC[C@@H]2c4c(c(ncn…`
CHEMBL5177096	P51531	7.43	263.3 Da LogP 3.10 TPSA 72.0	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1-c1ccccc1`
CHEMBL5431862	P51531	7.40	296.4 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H]1C1CC1`
CHEMBL4290175	P51531	7.22	316.7 Da LogP 3.79 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(Cl)c1)Nc1ccnc(C(F)(F)F)c1`
QMW	P51531	7.16	286.3 Da LogP 1.39 TPSA 95.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cc(c(nn2)N)N3CCC(CC3)O)O`
CHEMBL4790365	P51531	7.15	286.3 Da LogP 1.39 TPSA 95.5	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H](O)C1`
CHEMBL5575147	P51531	7.14	1068.3 Da LogP 7.15 TPSA 230.9	3 viol.	✓ Clean	`Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)C…`
CHEMBL4290675	P51531	7.06	248.7 Da LogP 2.77 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)Nc1ccnc(Cl)c1`
CHEMBL5424811	P51531	7.05	270.3 Da LogP 2.42 TPSA 75.3	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCCCC1`
CHEMBL5565613	P51531	7.03	1121.4 Da LogP 7.99 TPSA 224.9	3 viol.	✓ Clean	`Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)C…`
CHEMBL4279505	P51531	6.96	298.7 Da LogP 3.71 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(Cl)c1)Nc1ccnc(C(F)F)c1`
CHEMBL4746865	P51531	6.87	271.3 Da LogP 0.84 TPSA 87.3	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCNCC1`
CHEMBL4281368	P51531	6.70	262.7 Da LogP 3.08 TPSA 66.9	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1`
CHEMBL5278697	P51531	6.11	936.1 Da LogP 5.25 TPSA 208.6	3 viol.	✓ Clean	`Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C…`
CHEMBL4282784	P51531	6.01	268.7 Da LogP 3.14 TPSA 66.9	✓ Ro5	✓ Clean	`Cc1csc(NC(=O)Nc2ccnc(Cl)c2)n1`
87P	P51531	6.00	410.5 Da LogP 4.67 TPSA 88.3	✓ Ro5	✓ Clean	`Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)C…`
CHEMBL4648548	P51531	—	327.4 Da LogP 1.45 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O`
CHEMBL580076	P51531	—	362.5 Da LogP 4.05 TPSA 40.6	✓ Ro5	Alert	`COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1`

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
ZINC12296728	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC12503923	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c…`
ZINC12503924	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
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(…`
ZINC13527599	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O…`
ZINC13527603	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC1532581	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC1532627	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)…`
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…`
ZINC1730395	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O…`
ZINC1775953463	1.000	271.3 Da LogP 0.84 TPSA 87.3	✓ Ro5	✓ Clean	`Nc1nnc(-c2ccccc2O)cc1N1CCNCC1`
ZINC1903857765	1.000	321.4 Da LogP 2.45 TPSA 56.7	✓ Ro5	✓ Clean	`O=C(C=CN1C[C@H]2C[C@H]1CN2c1ccccn1)c1ccccc1O`
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…`
ZINC2242101216	1.000	371.4 Da LogP 2.49 TPSA 104.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1`
ZINC3645374	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC3861759	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC3869816	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC3869817	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3869818	1.000	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC3869846	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3869847	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2…`
ZINC3869848	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)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)…`
ZINC58655571	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
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(=…`
ZINC669678873	1.000	321.4 Da LogP 2.45 TPSA 56.7	✓ Ro5	✓ Clean	`O=C(/C=C/N1C[C@@H]2C[C@H]1CN2c1ccccn1)c1ccccc1O`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC759159	1.000	362.5 Da LogP 4.05 TPSA 40.6	✓ Ro5	Alert	`COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1`
ZINC96032872	1.000	321.4 Da LogP 2.45 TPSA 56.7	✓ Ro5	✓ Clean	`O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O`
ZINC12503703	0.860	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878	0.860	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC12360002	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13435042	0.837	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508	0.837	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([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…`

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.