Protein profile

PA0656

HIT family protein

Genome: NC_002516.2

Gene: PA0656 Structure source: AlphaFold UniProt Q9I5R5

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Amino acids 112

Annotations 5

Features 19

PDB binders 31

Druggability 0.474

Overview

Basic information about this protein and its source genome.

Accession: PA0656
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0656
Status: annotated
Amino acids: 112
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0043530 Catalysis of the reaction: adenosine 5'-monophosphoramidate + H2O = AMP + NH4+. Other substrates include AMP-morpholidate, AMP-N-alanine methyl ester and AMP-alpha-acetyl lysine methyl ester. GO:0055130 The chemical reactions and pathways resulting in the breakdown of D-alanine. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.909
Human E-value: 2.6e-14
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 0.474

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0043530 Catalysis of the reaction: adenosine 5'-monophosphoramidate + H2O = AMP + NH4+. Other substrates include AMP-morpholidate, AMP-N-alanine methyl ester and AMP-alpha-acetyl lysine methyl ester.
GO:0055130 The chemical reactions and pathways resulting in the breakdown of D-alanine.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
11	106	Pfam	PF01230	HIT domain
11	106	InterPro	IPR011146	HIT-like domain
92	102	PRINTS	PR00332	Histidine triad family signature
92	102	InterPro	IPR001310	Histidine triad (HIT) protein
25	43	PRINTS	PR00332	Histidine triad family signature
25	43	InterPro	IPR001310	Histidine triad (HIT) protein
4	20	PRINTS	PR00332	Histidine triad family signature
4	20	InterPro	IPR001310	Histidine triad (HIT) protein
4	112	ProSiteProfiles	PS51084	HIT domain profile.
4	112	InterPro	IPR011146	HIT-like domain
1	112	Gene3D	G3DSA:3.30.428.10	-
1	112	InterPro	IPR036265	HIT-like superfamily
85	103	ProSitePatterns	PS00892	HIT domain signature.
85	103	InterPro	IPR019808	Histidine triad, conserved site
1	111	SUPERFAMILY	SSF54197	HIT-like
1	111	InterPro	IPR036265	HIT-like superfamily
2	103	CDD	cd01276	PKCI_related
2	112	PANTHER	PTHR23089	HISTIDINE TRIAD HIT PROTEIN
2	112	InterPro	IPR001310	Histidine triad (HIT) protein

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 PA0656	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
2				0.474

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.

95 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
5AS	1RZY	P80912	374.4 Da LogP -2.10 TPSA 174.7	1 viol.	✓ Clean	`CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2n…`
5GP	3OXK	C4LYI2	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…`
6CE	5IPC	P49773	521.5 Da LogP 0.47 TPSA 204.4	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SC[C@@H]3[C@H]([…`
6CG	5IPD	P49773	379.3 Da LogP -1.85 TPSA 196.8	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O…`
6UR	5KLY	P49773	489.4 Da LogP 0.46 TPSA 193.7	1 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OC[C@@H]3[C@H]([…`
6US	5KM6	P49773	489.4 Da LogP 0.46 TPSA 193.7	1 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OC[C@@H]3[C@H]([…`
6UT	5KMB	P49773	562.5 Da LogP -1.13 TPSA 242.7	3 viol.	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NP(=O)(O)OC[C@@H…`
6UU	5KMC	P49773	240.2 Da LogP 1.39 TPSA 85.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)O`
777	5KMA	P49773	390.3 Da LogP -1.95 TPSA 197.8	1 viol.	✓ Clean	`CCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc…`
8BR	5RHN	P80912	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
9ZA	5WA8	P49773	432.3 Da LogP -1.70 TPSA 204.2	1 viol.	✓ Clean	`C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
9ZD	5WA9	P49773	432.3 Da LogP -1.70 TPSA 204.2	1 viol.	✓ Clean	`C[C@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C…`
A5A	4EQG	P49773	417.4 Da LogP -3.25 TPSA 217.8	1 viol.	✓ Clean	`C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@…`
ADN	3O1C	P80912	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADW	1KPE	P49773	732.9 Da LogP -3.47 TPSA 232.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AP5	6J5S	P49773	916.4 Da LogP -2.33 TPSA 480.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B4P	6J64	P49773	836.4 Da LogP -2.45 TPSA 434.0	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
D5M	6B42	P49773	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O…`
ESA	6J5Z	P49773	110.1 Da LogP -0.11 TPSA 54.4	✓ Ro5	✓ Clean	`CCS(=O)(=O)O`
IMP	5KM0	P49773	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
IU	5KM4	P49773	450.1 Da LogP -2.13 TPSA 171.3	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)…`
JB6	4ZKL	P49773	796.7 Da LogP -1.04 TPSA 329.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
KAA	4EQE	P49773	474.5 Da LogP -3.14 TPSA 243.8	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
KB7	6N3V	P49773	354.3 Da LogP -1.93 TPSA 177.6	✓ Ro5	✓ Clean	`CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2…`
KBD	6N3X	P49773	416.4 Da LogP -0.75 TPSA 177.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2…`
KBJ	6N3W	P49773	430.4 Da LogP -0.71 TPSA 177.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O…`
L8P	5KM8	Q9BX68	279.2 Da LogP -1.66 TPSA 147.9	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O`
LMR	6G9Z	P49773	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
PG5	4INI	Q9BX68	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
TR5	5KM5	Q9BX68	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4…`
WSA	4EQH	P49773	532.5 Da LogP -1.54 TPSA 233.6	3 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NS(=O)(=O)OC[C…`

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
DXH	P49773	8.26	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
67D	P49773	6.64	541.5 Da LogP 0.19 TPSA 186.0	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[…`
CHEMBL4471567	P49773	6.64	642.7 Da LogP 1.54 TPSA 189.2	2 viol.	✓ Clean	`CCN(CC)CC.O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C…`
CHEMBL5884587	P49773	6.64	541.5 Da LogP 0.19 TPSA 186.0	2 viol.	✓ Clean	`O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H…`
BS5	P49773	6.50	571.6 Da LogP -2.30 TPSA 235.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
DWT	P49773	6.50	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL4455776	P49773	6.09	634.7 Da LogP 0.16 TPSA 230.8	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)…`
CHEMBL4537959	P49773	6.09	533.5 Da LogP -1.19 TPSA 227.5	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3…`
CHEMBL5912036	P49773	6.09	533.5 Da LogP -1.19 TPSA 227.5	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3…`
CHEMBL4547823	P49773	6.04	532.5 Da LogP -1.61 TPSA 230.3	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)NC(=O)CCc3…`
CHEMBL4549820	P49773	6.04	633.7 Da LogP -0.27 TPSA 233.6	3 viol.	✓ Clean	`CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)…`
CHEMBL5834786	P49773	6.04	532.5 Da LogP -1.61 TPSA 230.3	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)NC(=O)CCc3…`
CHEMBL4549100	P49773	6.00	401.4 Da LogP -0.14 TPSA 183.7	1 viol.	✓ Clean	`Nc1nc(N)c2ncn([C@@H]3O[C@H](COC(=O)Nc4ccccc4)[C…`
HHJ	P49773	6.00	469.5 Da LogP -0.23 TPSA 193.4	1 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H…`

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
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)…`
ZINC12503482	1.000	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC12958448	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)[…`
ZINC13527361	1.000	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC144842174	1.000	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC144842403	1.000	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC1530600	1.000	279.2 Da LogP -1.66 TPSA 147.9	✓ Ro5	✓ Clean	`Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1`
ZINC1532555	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)[…`
ZINC16546189	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)[…`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC17104328	1.000	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`Cn1nc(N)c2cn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2159505	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)…`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC28762983	1.000	279.2 Da LogP -1.66 TPSA 147.9	✓ Ro5	✓ Clean	`Nc1ccn(C[C@H](CO)OCP(=O)(O)O)c(=O)n1`
ZINC3073318	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)…`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3869963	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)…`
ZINC3869965	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…`
ZINC3916663	1.000	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`Cn1nc(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5385243	1.000	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`Cn1nc(N)c2cn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC5385244	1.000	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`Cn1nc(N)c2cn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC5385245	1.000	400.3 Da LogP -1.77 TPSA 188.8	1 viol.	✓ Clean	`Cn1nc(N)c2cn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC9334496	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)[…`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC104869865	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[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.