Protein profile

KP13_04750

Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase

Genome: KpKP13

Gene: AHE43713.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GVR2

Export view

Amino acids 355

Annotations 3

Features 24

PDB binders 26

Druggability 0.256

Overview

Basic information about this protein and its source genome.

Accession: KP13_04750
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43713.1
Status: annotated
Amino acids: 355
Structure source: AlphaFold + ColabFold

2.4.2.21

GO:0008939 Catalysis of the reaction: 5,6-dimethylbenzimidazole + nicotinate D-ribonucleotide = alpha-ribazole 5'-phosphate + H+ + nicotinate. GO:0009236 The chemical reactions and pathways resulting in the formation of cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.54

Selected Druggability evidence

AlphaFold / UniProt model

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 0.256

Structure A0A0H3GVR2

Pocket Pocket 8

P2Rank 0.567

Structure A0A0H3GVR2

Pocket Pocket 1

ColabFold model

FPocket 0.251 · Pocket 12

P2Rank 0.478 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 60 / 4744 genomes with a hit

Normalized 0.013

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

2.4.2.21

Gene Ontology (GO)

GO:0008939 Catalysis of the reaction: 5,6-dimethylbenzimidazole + nicotinate D-ribonucleotide = alpha-ribazole 5'-phosphate + H+ + nicotinate.
GO:0009236 The chemical reactions and pathways resulting in the formation of cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
4	346	PANTHER	PTHR43463	NICOTINATE-NUCLEOTIDE--DIMETHYLBENZIMIDAZOLE PHOSPHORIBOSYLTRANSFERASE
4	346	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
59	329	FunFam	G3DSA:3.40.50.10210:FF:000001	Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
15	346	NCBIfam	TIGR03160	nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
15	346	InterPro	IPR017846	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, bacterial type
1	63	Gene3D	G3DSA:1.10.1610.10	-
1	63	InterPro	IPR023195	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, N-terminal
13	348	Hamap	MF_00230	Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase [cobT].
13	348	InterPro	IPR017846	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, bacterial type
324	353	Gene3D	G3DSA:1.10.1610.10	-
324	353	InterPro	IPR023195	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, N-terminal
5	345	SUPERFAMILY	SSF52733	Nicotinate mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase (CobT)
5	345	InterPro	IPR036087	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase-like superfamily
64	323	Gene3D	G3DSA:3.40.50.10210	-
64	323	InterPro	IPR036087	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase-like superfamily
23	355	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
11	345	Pfam	PF02277	Phosphoribosyltransferase
11	345	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
12	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
31	343	CDD	cd02439	DMB-PRT_CobT
31	343	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
3	11	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GVR2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04750	ColabFold	—	—	full sequence	—	Loaded

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
8				0.256
2				0.213

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				5.71	0.276
2				1.06	0.006

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
12				0.251

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				5.61	0.269
2				1.42	0.018

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.

76 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
13X	4HDK	F6MZ55	126.1 Da LogP 0.80 TPSA 60.7	✓ Ro5	✓ Clean	`c1c(cc(cc1O)O)O`
150	1L4F	Q05603	136.2 Da LogP 1.47 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(c(cc1C)N)N`
1RB	1L5K	Q05603	330.2 Da LogP -0.24 TPSA 134.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO…`
2AC	1L4M	Q05603	123.2 Da LogP 1.28 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(c(c1)N)O`
2AF	1L4N	Q05603	109.1 Da LogP 0.97 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)N)O`
2MP	1L5O	Q05603	122.2 Da LogP 2.01 TPSA 20.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)O`
34A	1L4K	Q05603	121.2 Da LogP 1.89 TPSA 26.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)N`
5MB	1JHM	Q05603	132.2 Da LogP 1.87 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)[nH]cn2`
5OB	1JHP	Q05603	148.2 Da LogP 1.57 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]cn2`
7RA	1L5M	Q05603	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)…`
7RP	1L5L	Q05603	332.2 Da LogP -1.45 TPSA 160.0	✓ Ro5	✓ Clean	`c1c2c(ncn1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO…`
AAM	1JHA	Q05603	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)C…`
ADE	1JH8	Q05603	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
BZI	1L5F	Q05603	118.1 Da LogP 1.56 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]cn2`
DMD	1D0S	Q05603	146.2 Da LogP 2.18 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)nc[nH]2`
IND	1L4H	Q05603	117.2 Da LogP 2.17 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc[nH]2`
IPH	1JHX	Q05603	94.1 Da LogP 1.39 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(cc1)O`
MCT	1L4G	Q05603	124.1 Da LogP 1.41 TPSA 40.5	✓ Ro5	Alert	`Cc1ccc(c(c1)O)O`
NCN	1L4F	Q05603	335.2 Da LogP -2.23 TPSA 160.5	✓ Ro5	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`
NIO	1D0V	Q05603	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
P2P	1JHR	Q05603	348.2 Da LogP -1.74 TPSA 180.3	✓ Ro5	✓ Clean	`c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)…`
PCR	1JHV	Q05603	108.1 Da LogP 1.70 TPSA 20.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)O`
PMO	1JHQ	Q05603	360.3 Da LogP -0.23 TPSA 143.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)…`
RBZ	1D0V	Q05603	358.3 Da LogP 0.38 TPSA 134.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O…`
RMB	1JHO	Q05603	344.3 Da LogP 0.07 TPSA 134.3	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)C…`
XYD	1L4L	Q05603	121.2 Da LogP 1.89 TPSA 26.0	✓ Ro5	✓ Clean	`Cc1ccc(c(c1)N)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).

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
ZINC4095572	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC77311659	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC77311660	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC77311661	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1592410	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC15637018	0.724	250.3 Da LogP 3.23 TPSA 66.6	✓ Ro5	✓ Clean	`c1nc2ccc(Oc3ccc4nc[nH]c4c3)cc2[nH]1`
ZINC5809524	0.712	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525	0.712	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC13518964	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.704	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	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.704	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	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.704	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	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC62152741	0.704	211.1 Da LogP 2.63 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2[nH]cnc2cc1Br`
ZINC8613167	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC97446425	0.704	258.1 Da LogP 2.48 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2[nH]cnc2cc1I`
ZINC12505585	0.684	200.2 Da LogP 3.49 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1ccc(Oc2ccc(O)cc2)cc1`
ZINC254518779	0.684	212.3 Da LogP 4.12 TPSA 45.0	✓ Ro5	Alert	`Cc1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC4948010	0.684	212.3 Da LogP 4.12 TPSA 45.0	✓ Ro5	Alert	`Cc1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC65395235	0.676	238.3 Da LogP 3.55 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3nc[nH]c3c2)c(C)c1`
ZINC12503278	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1532667	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@H]…`
ZINC2545161	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H…`
ZINC3870109	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@…`
ZINC40465856	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC40762833	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)O)[C@@H]…`
ZINC4228273	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC77311638	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC1560705	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC5250137	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5250138	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC5250139	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3869399	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c…`
ZINC3869400	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2…`
ZINC4096880	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc…`
ZINC88466335	0.667	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC895879	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c…`
ZINC895884	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2…`
ZINC16951960	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@H]1O`
ZINC5117556	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542403	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542406	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542410	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@@H]1O`

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.