Protein profile

PA4442

bifunctional sulfate adenylyltransferase subunit 1/adenylylsulfate kinase

Genome: NC_002516.2

Gene: cysNC cysN PA4442 Structure source: AlphaFold UniProt O50274

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Amino acids 633

Annotations 9

Features 54

PDB binders 6

Druggability 0.275

Overview

Basic information about this protein and its source genome.

Accession: PA4442
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: cysNC cysN PA4442
Status: annotated
Amino acids: 633
Structure source: AlphaFold

GO:0004020 Catalysis of the reaction: adenosine 5'-phosphosulfate + ATP = 3'-phosphoadenylyl sulfate + ADP + H+. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0005525 Binding to GTP, guanosine triphosphate. GO:0003924 Catalysis of the reaction: GTP + H2O = GDP + H+ + phosphate. GO:0004781 Catalysis of the reaction: ATP + H+ + sulfate = adenosine 5'-phosphosulfate + diphosphate. GO:0009970 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of deprivation of sulfate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.378
Human E-value: 2.4400000000000003e-27
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 0.275

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:0004020 Catalysis of the reaction: adenosine 5'-phosphosulfate + ATP = 3'-phosphoadenylyl sulfate + ADP + H+.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005525 Binding to GTP, guanosine triphosphate.
GO:0003924 Catalysis of the reaction: GTP + H2O = GDP + H+ + phosphate.
GO:0004781 Catalysis of the reaction: ATP + H+ + sulfate = adenosine 5'-phosphosulfate + diphosphate.
GO:0009970 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of deprivation of sulfate.
GO:0070814 The chemical reactions and pathways resulting in the formation of hydrogen sulfide, H2S.
GO:0000103 The pathways by which inorganic sulfate is processed and incorporated into sulfated compounds.
GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione.

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
22	241	ProSiteProfiles	PS51722	Translational (tr)-type guanine nucleotide-binding (G) domain profile.
22	241	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
439	633	FunFam	G3DSA:3.40.50.300:FF:002377	Sulfate adenylyltransferase subunit 1
331	432	CDD	cd04095	CysN_NoDQ_III
331	432	InterPro	IPR044139	Sulfate adenylyltransferase subunit CysN, Domain III
244	324	CDD	cd03695	CysN_NodQ_II
244	324	InterPro	IPR044138	Sulfate adenylyltransferase subunit CysN, Domain II
21	435	PANTHER	PTHR23115	TRANSLATION FACTOR
25	432	NCBIfam	TIGR02034	sulfate adenylyltransferase, large subunit
25	432	InterPro	IPR011779	Sulphate adenylyltransferase, large subunit
31	211	NCBIfam	TIGR00231	small GTP-binding protein domain
31	211	InterPro	IPR005225	Small GTP-binding protein domain
1	238	Gene3D	G3DSA:3.40.50.300	-
1	238	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
239	328	Gene3D	G3DSA:2.40.30.10	Translation factors
464	614	Pfam	PF01583	Adenylylsulphate kinase
329	434	Gene3D	G3DSA:2.40.30.10	Translation factors
451	627	NCBIfam	TIGR00455	adenylyl-sulfate kinase
451	627	InterPro	IPR002891	Adenylyl-sulfate kinase
26	237	CDD	cd04166	CysN_ATPS
26	237	InterPro	IPR041757	Sulfate adenylyltransferase subunit CysN, GTP-binding domain
6	238	FunFam	G3DSA:3.40.50.300:FF:000119	Sulfate adenylyltransferase subunit 1
17	234	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
17	234	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
107	117	PRINTS	PR00315	GTP-binding elongation factor signature
107	117	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
26	39	PRINTS	PR00315	GTP-binding elongation factor signature
26	39	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
160	169	PRINTS	PR00315	GTP-binding elongation factor signature
160	169	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
87	95	PRINTS	PR00315	GTP-binding elongation factor signature
87	95	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
123	134	PRINTS	PR00315	GTP-binding elongation factor signature
123	134	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
80	95	ProSitePatterns	PS00301	Translational (tr)-type guanine nucleotide-binding (G) domain signature.
80	95	InterPro	IPR031157	Tr-type G domain, conserved site
467	611	CDD	cd02027	APSK
467	611	InterPro	IPR002891	Adenylyl-sulfate kinase
16	460	Hamap	MF_00062	Sulfate adenylyltransferase subunit 1 [cysN].
16	460	InterPro	IPR011779	Sulphate adenylyltransferase, large subunit
463	631	Hamap	MF_00065	Adenylyl-sulfate kinase [cysC].
463	631	InterPro	IPR002891	Adenylyl-sulfate kinase
463	629	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
463	629	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
239	328	FunFam	G3DSA:2.40.30.10:FF:000027	Sulfate adenylyltransferase subunit 1
243	328	SUPERFAMILY	SSF50447	Translation proteins
243	328	InterPro	IPR009000	Translation protein, beta-barrel domain superfamily
331	433	SUPERFAMILY	SSF50465	EF-Tu/eEF-1alpha/eIF2-gamma C-terminal domain
331	433	InterPro	IPR009001	Translation elongation factor EF1A/initiation factor IF2gamma, C-terminal
23	225	Pfam	PF00009	Elongation factor Tu GTP binding domain
23	225	InterPro	IPR000795	Translational (tr)-type GTP-binding domain
439	633	Gene3D	G3DSA:3.40.50.300	-
439	633	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
329	433	FunFam	G3DSA:2.40.30.10:FF:000031	Sulfate adenylyltransferase subunit 1

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 PA4442	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
6				0.275
9				0.204

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.

65 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
5GP	1G7C	P02994	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
85C	5HXB	P15170	440.9 Da LogP 2.73 TPSA 107.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4C…`
ADX	4BZQ	P9WNM5	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	4BZX	P9WNM5	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)…`
GCP	5LZT	P15170-2	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
V4M	6XK9	P15170	461.9 Da LogP 2.51 TPSA 95.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(C(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(…`

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
CHEMBL4170596	P15170	9.52	440.9 Da LogP 2.73 TPSA 107.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=…`
CHEMBL5407904	P15170	7.68	428.9 Da LogP 2.51 TPSA 116.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2cccc(C(=O)NC3CCC(=O)NC3=O)c2)c…`
CHEMBL5419778	P15170	7.16	385.9 Da LogP 3.49 TPSA 87.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2ccc(C3CCC(=O)NC3=O)cc2)cc1Cl`
CHEMBL5427975	P15170	7.00	428.9 Da LogP 2.51 TPSA 116.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2ccc(C(=O)NC3CCC(=O)NC3=O)cc2)c…`
CHEMBL5618808	P15170	6.77	612.7 Da LogP 4.46 TPSA 92.8	1 viol.	✓ Clean	`O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)C…`
CHEMBL5620230	P15170	6.26	612.7 Da LogP 4.46 TPSA 92.8	1 viol.	✓ Clean	`O=C1CCC(N2Cc3c(cccc3C3=C[C@@]3(C(=O)OCC(Cl)(Cl)…`
CHEMBL451930	Q05639	—	1110.4 Da LogP 2.52 TPSA 284.7	2 viol.	✓ Clean	`CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)…`
CHEMBL4742712	P15170	—	461.9 Da LogP 2.51 TPSA 95.6	✓ Ro5	✓ Clean	`O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3…`
CHEMBL5394454	P15170	—	883.9 Da LogP 6.88 TPSA 200.2	3 viol.	✓ Clean	`CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCC…`

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
ZINC113026414	1.000	440.9 Da LogP 2.73 TPSA 107.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=…`
ZINC113026416	1.000	440.9 Da LogP 2.73 TPSA 107.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O…`
ZINC12501413	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12503850	1.000	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	1.000	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	1.000	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC1857523962	1.000	461.9 Da LogP 2.51 TPSA 95.6	✓ Ro5	✓ Clean	`O=C1CC[C@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)…`
ZINC1857523963	1.000	461.9 Da LogP 2.51 TPSA 95.6	✓ Ro5	✓ Clean	`O=C1CC[C@@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4…`
ZINC4228246	1.000	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.782	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	0.782	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	0.782	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	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC105372833	0.750	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	0.750	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	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.738	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC39322404	0.734	489.3 Da LogP -0.87 TPSA 244.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105469665	0.729	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	0.729	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	0.729	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	0.729	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	0.729	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	0.729	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	0.729	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	0.712	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	0.712	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	0.712	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…`

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.