Protein profile

PA3627

2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase

Genome: NC_002516.2

Gene: ygbB Structure source: ColabFold

Export view

Amino acids 157

Annotations 2

Features 16

PDB binders 33

Druggability 0.693

Overview

Basic information about this protein and its source genome.

Accession: PA3627
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: ygbB
Status: annotated
Amino acids: 157
Structure source: ColabFold

GO:0016114 The chemical reactions and pathways resulting in the formation of terpenoids, any member of a class of compounds characterized by an isoprenoid chemical structure. GO:0008685 Catalysis of the reaction: 4-CDP-2-C-methyl-D-erythritol 2-phosphate = 2-C-methyl-D-erythritol 2,4-cyclic diphosphate + CMP.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.693

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MRIGHGYDVHRFGEGDFITLGGVRIPHKHGLVAHSDGDVLLHALSDALLGAAALGDIGKHFPDTDPRFKGADSRALLRHVVAIVAEKGWKVGNVDATIVAQAPKMAPHIETMRGLIAEDLGVAVDQVNVKATTTERLGFTGREEGIAVHAVALLMAR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016114 The chemical reactions and pathways resulting in the formation of terpenoids, any member of a class of compounds characterized by an isoprenoid chemical structure.
GO:0008685 Catalysis of the reaction: 4-CDP-2-C-methyl-D-erythritol 2-phosphate = 2-C-methyl-D-erythritol 2,4-cyclic diphosphate + CMP.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	157	Gene3D	G3DSA:3.30.1330.50	-
1	157	InterPro	IPR036571	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase superfamily
2	154	CDD	cd00554	MECDP_synthase
2	154	InterPro	IPR003526	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
1	156	PANTHER	PTHR43181	2-C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE SYNTHASE, CHLOROPLASTIC
1	156	InterPro	IPR003526	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
35	50	ProSitePatterns	PS01350	2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase signature.
35	50	InterPro	IPR020555	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, conserved site
2	155	NCBIfam	TIGR00151	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
2	155	InterPro	IPR003526	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
1	157	FunFam	G3DSA:3.30.1330.50:FF:000001	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
1	155	SUPERFAMILY	SSF69765	IpsF-like
1	155	InterPro	IPR036571	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase superfamily
1	156	Hamap	MF_00107	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase [ispF].
1	154	Pfam	PF02542	YgbB family
1	154	InterPro	IPR003526	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase

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
ColabFold PA3627	ColabFold	—	—	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
2				0.351

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.

84 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
1AA	2AMT	P62617	566.4 Da LogP -0.87 TPSA 265.2	3 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OCCO[P@@](=O)(O)O[P@@](=O)(O)OC…`
2AA	2GZL	P62617	679.5 Da LogP -0.11 TPSA 262.3	3 viol.	✓ Clean	`CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO[P@@](=O)(O)O[P…`
535	3K14	Q3JRA0	210.3 Da LogP 1.88 TPSA 43.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(n2ccnc2s1)C`
6ZB	5L03	A0A069B2G5	219.2 Da LogP 0.54 TPSA 91.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NO)N`
717	3MBM	Q3JRA0	154.2 Da LogP 0.89 TPSA 37.5	✓ Ro5	✓ Clean	`c1csc2n1cc(n2)CO`
795	3QHD	Q3JRA0	190.2 Da LogP 2.02 TPSA 42.9	✓ Ro5	✓ Clean	`c1cc(cnc1)c2nc(cs2)C=O`
829	3KE1	Q3JRA0	347.3 Da LogP -1.73 TPSA 152.6	✓ Ro5	✓ Clean	`c1cnccc1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C…`
AZM	6MWJ	Q3JRA0	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
C6B	3FBA	P62617	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2…`
CAR	3ERN	P62617	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO…`
CC7	3ESJ	P62617	305.2 Da LogP -1.40 TPSA 146.1	✓ Ro5	✓ Clean	`C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)…`
CDI	1JY8	P62617	278.1 Da LogP -0.64 TPSA 142.8	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O)O)O)CO`
CDM	1U40	P62617	521.3 Da LogP -3.20 TPSA 273.6	3 viol.	✓ Clean	`C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@…`
CFV	3EOR	P62617	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`
CTN	3P0Z	Q3JRA0	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
CYT	3MBM	Q3JRA0	111.1 Da LogP -0.65 TPSA 71.8	✓ Ro5	✓ Clean	`C1=C(NC(=O)N=C1)N`
EZL	6MWI	Q3JRA0	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N`
F01	3ELC	P62617	261.2 Da LogP -2.42 TPSA 130.8	✓ Ro5	✓ Clean	`C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO…`
F69	3P10	Q3JRA0	190.3 Da LogP 2.91 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO)c2cccs2`
FPP	1T0A	Q8EBR3	382.3 Da LogP 4.63 TPSA 113.3	✓ Ro5	✓ Clean	`CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/…`
GPP	1YQN	P62617	314.2 Da LogP 2.91 TPSA 113.3	✓ Ro5	✓ Clean	`CC(=CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)C`
HHV	3JVH	Q3JRA0	217.2 Da LogP 0.52 TPSA 96.7	✓ Ro5	✓ Clean	`c1cc(cnc1)CNc2c(cn[nH]2)C(=O)N`
I5A	3K2X	Q3JRA0	353.1 Da LogP -1.12 TPSA 110.6	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
K4Y	6MWK	Q3JRA0	280.3 Da LogP 0.87 TPSA 107.2	✓ Ro5	✓ Clean	`COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N`
MLA	6MWK	Q3JRA0	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	6NMO	Q3JRA0	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	6V3M	Q3JRA0	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
MSR	3P0Z	Q3JRA0	160.2 Da LogP 1.58 TPSA 38.0	✓ Ro5	✓ Clean	`c1cc(ccc1n2ccnc2)O`
POP	3GHZ	Q8ZMF7	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
QMS	6NMO	Q3JRA0	222.3 Da LogP 1.61 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc2c1nccc2`
QOG	6V3M	Q3JRA0	265.3 Da LogP -0.28 TPSA 127.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N`
SFY	6MWF	Q3JRA0	249.3 Da LogP 1.46 TPSA 85.1	✓ Ro5	✓ Clean	`c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N`
SUD	1U43	P62617	601.3 Da LogP -3.08 TPSA 320.1	3 viol.	✓ Clean	`C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=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
CHEMBL3220834	P62617	—	519.3 Da LogP -3.09 TPSA 264.3	3 viol.	✓ Clean	`C[C@](O)(CO)[C@H](O)COP(=O)(O)CP(=O)(O)OC[C@H]1…`

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
ZINC1078621	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC12336757	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12336758	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12494625	1.000	382.3 Da LogP 4.63 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)…`
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`
ZINC16969357	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC2105	1.000	249.3 Da LogP 1.46 TPSA 85.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1`
ZINC2356589248	1.000	382.3 Da LogP 4.63 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCCC(C)=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O`
ZINC2583632	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
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`
ZINC287668	1.000	222.3 Da LogP 1.61 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc2cccnc12`
ZINC34369649	1.000	210.3 Da LogP 1.88 TPSA 43.6	✓ Ro5	✓ Clean	`CCOC(=O)c1sc2nccn2c1C`
ZINC3795098	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…`
ZINC3813042	1.000	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC3830623	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC3830624	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3978018	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1`
ZINC49137	1.000	280.3 Da LogP 0.87 TPSA 107.2	✓ Ro5	✓ Clean	`COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1`
ZINC56721	1.000	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2nc(S(N)(=O)=O)sc2c1`
ZINC6091575	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6234828	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6524892	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC895248	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC8215849	0.969	314.2 Da LogP 2.91 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O`
ZINC8218174	0.941	462.3 Da LogP 4.75 TPSA 159.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)O[P@@]…`
ZINC34661063	0.912	394.2 Da LogP 3.02 TPSA 159.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OP(…`
ZINC34085615	0.829	242.2 Da LogP -2.60 TPSA 136.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)n1`
ZINC13546396	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)n1`
ZINC16952044	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)n1`
ZINC17174505	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O…`
ZINC17174506	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)…`
ZINC2522524	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)n1`
ZINC3817231	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)n1`
ZINC57331	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)…`
ZINC5758597	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1`
ZINC5758598	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)…`
ZINC59201305	0.810	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)n1`
ZINC6524890	0.786	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)n1`
ZINC85475812	0.786	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)n1`
ZINC5117234	0.783	210.2 Da LogP 2.06 TPSA 35.6	✓ Ro5	✓ Clean	`c1cn(-c2ccc(-n3ccnc3)cc2)cn1`
ZINC34307123	0.775	217.3 Da LogP 0.78 TPSA 70.9	✓ Ro5	✓ Clean	`CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12`
ZINC34482181	0.775	217.3 Da LogP 0.78 TPSA 70.9	✓ Ro5	✓ Clean	`CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12`
ZINC2556391	0.765	302.4 Da LogP 4.51 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)O`
ZINC165387286	0.756	259.3 Da LogP 1.94 TPSA 76.5	✓ Ro5	✓ Clean	`CCOc1ccc2nc(S(=O)(=O)O)sc2c1`
ZINC14953681	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O`
ZINC35635704	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O`
ZINC3806784	0.756	252.2 Da LogP -1.78 TPSA 134.4	✓ Ro5	✓ Clean	`N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O`
ZINC38599713	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O`
ZINC4556824	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O`
ZINC5998209	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=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.