Protein profile

VK055_2472

cell division protein FtsZ

Genome: KpATCC43816

Gene: AIK81069.1 ftsZ Structure source: Experimental + ColabFold UniProt A0A0H3GRR0|W9BCK7

Export view

Amino acids 379

Annotations 2

Features 40

PDB binders 6

Druggability 0.883

Overview

Basic information about this protein and its source genome.

Accession: VK055_2472
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81069.1 ftsZ
Status: annotated
Amino acids: 379
Structure source: Experimental + ColabFold

GO:0005525 Binding to GTP, guanosine triphosphate. GO:0003924 Catalysis of the reaction: GTP + H2O = GDP + H+ + phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 98.681
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 82.91

Selected Druggability evidence

PDB experimental structure

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 0.883

Structure 8GZW

Pocket Pocket 2

P2Rank 0.926

Structure 8H1O

Pocket Pocket 1

ColabFold model

FPocket 0.558 · Pocket 4

P2Rank 0.894 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 2181 / 4744 genomes with a hit

Normalized 0.46

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005525 Binding to GTP, guanosine triphosphate.
GO:0003924 Catalysis of the reaction: GTP + H2O = GDP + H+ + phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
202	320	SMART	SM00865	Tubulin_C_4
202	320	InterPro	IPR018316	Tubulin/FtsZ, 2-layer sandwich domain
220	337	FunFam	G3DSA:3.30.1330.20:FF:000004	Cell division protein FtsZ
8	203	SUPERFAMILY	SSF52490	Tubulin nucleotide-binding domain-like
8	203	InterPro	IPR036525	Tubulin/FtsZ, GTPase domain superfamily
9	168	Pfam	PF00091	Tubulin/FtsZ family, GTPase domain
9	168	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
39	73	ProSitePatterns	PS01134	FtsZ protein signature 1.
39	73	InterPro	IPR020805	Cell division protein FtsZ, conserved site
4	339	Hamap	MF_00909	Cell division protein FtsZ [ftsZ].
4	339	InterPro	IPR000158	Cell division protein FtsZ
4	334	NCBIfam	TIGR00065	cell division protein FtsZ
4	334	InterPro	IPR000158	Cell division protein FtsZ
220	337	Gene3D	G3DSA:3.30.1330.20	-
220	337	InterPro	IPR037103	Tubulin/FtsZ-like, C-terminal domain
199	315	SUPERFAMILY	SSF55307	Tubulin C-terminal domain-like
199	315	InterPro	IPR008280	Tubulin/FtsZ, C-terminal
92	113	ProSitePatterns	PS01135	FtsZ protein signature 2.
92	113	InterPro	IPR020805	Cell division protein FtsZ, conserved site
345	368	MobiDBLite	mobidb-lite	consensus disorder prediction
217	311	Pfam	PF12327	FtsZ family, C-terminal domain
217	311	InterPro	IPR024757	Cell division protein FtsZ, C-terminal
121	142	PRINTS	PR00423	Cell division protein FtsZ signature
121	142	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
207	228	PRINTS	PR00423	Cell division protein FtsZ signature
207	228	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
184	206	PRINTS	PR00423	Cell division protein FtsZ signature
184	206	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
93	113	PRINTS	PR00423	Cell division protein FtsZ signature
93	113	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
2	215	Gene3D	G3DSA:3.40.50.1440	Tubulin/FtsZ, GTPase domain
2	215	InterPro	IPR036525	Tubulin/FtsZ, GTPase domain superfamily
345	362	MobiDBLite	mobidb-lite	consensus disorder prediction
8	200	SMART	SM00864	Tubulin_4
8	200	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
20	310	CDD	cd02201	FtsZ_type1
20	310	InterPro	IPR000158	Cell division protein FtsZ
5	316	PANTHER	PTHR30314	CELL DIVISION PROTEIN FTSZ-RELATED
5	316	InterPro	IPR045061	Tubulin-like protein FtsZ/CetZ
6	312	FunFam	G3DSA:3.40.50.1440:FF:000023	Cell division protein FtsZ

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

2 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 8GZW	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
PDB 8H1O	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Loaded
ColabFold VK055_2472	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
5				0.988
16				0.625
56				0.257

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
4				0.558

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	Score	Probability
1	16.82	0.788
2	2.68	0.079
3	0.98	0.005

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.

83 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
DVX	6KVQ	Q6GHP9	781.3 Da LogP 7.61 TPSA 112.6	2 viol.	✓ Clean	`[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc…`
GSP	2RHO	P17865	539.2 Da LogP -2.22 TPSA 282.0	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
MB3	6RVP	P0A031	99.1 Da LogP 0.24 TPSA 20.3	✓ Ro5	✓ Clean	`CN1CCCC1=O`
ZI1	6KVP	Q6GHP9	491.2 Da LogP 5.64 TPSA 78.4	1 viol.	✓ Clean	`C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c…`
ZI6	5XDU	Q6GHP9	477.2 Da LogP 5.08 TPSA 78.4	1 viol.	✓ Clean	`c1cc(ccc1c2c(oc(n2)COc3ccc(c(c3F)C(=O)N)F)Br)C(…`
ZI7	5XDT	Q6GHP9	389.3 Da LogP 3.67 TPSA 78.1	✓ Ro5	✓ Clean	`c1cc(c(c(c1OCc2nc3cc(cnc3s2)C(F)(F)F)F)C(=O)N)F`

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
CHEMBL5085404	A5Z1V5	6.70	402.4 Da LogP 4.74 TPSA 64.3	✓ Ro5	✓ Clean	`CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)…`
CHEMBL5080731	A5Z1V5	6.16	331.2 Da LogP 3.66 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2cccc(C(F)(F)F)c2)c1F`
3MB	P0A031	—	151.2 Da LogP 0.79 TPSA 52.3	✓ Ro5	✓ Clean	`COc1cccc(c1)C(=O)N`
9PC	P17865	—	355.8 Da LogP 3.30 TPSA 78.1	✓ Ro5	✓ Clean	`c1cc(c(c(c1OCc2nc3cc(cnc3s2)Cl)F)C(=O)N)F`
9TF	P0A9A6	—	256.2 Da LogP 1.58 TPSA 94.8	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O`
CHEMBL1095212	P0A031	—	306.3 Da LogP 3.47 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(Oc2nc3ccccc3s2)c1F`
CHEMBL1095809	P0A031	—	334.3 Da LogP 3.56 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1`
CHEMBL1096128	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3ccc(-c4ccccc4)cc3s2)c1F`
CHEMBL1096989	P0A031	—	350.3 Da LogP 3.26 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1`
CHEMBL1097096	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cccc(-c4ccccc4)c3s2)c1F`
CHEMBL1097101	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3c(-c4ccccc4)cccc3s2)c1F`
CHEMBL1097435	P0A031	—	386.4 Da LogP 3.64 TPSA 93.9	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ncc[nH]4)ccc3s2)c1F`
CHEMBL1097442	P0A031	—	363.3 Da LogP 2.35 TPSA 108.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1`
CHEMBL1097443	P0A031	—	364.3 Da LogP 2.95 TPSA 102.5	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(C(=O)O)ccc3s2)c1F`
CHEMBL1097767	P0A031	—	335.3 Da LogP 2.83 TPSA 91.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(N)ccc3s2)c1F`
CHEMBL1097768	P0A031	—	363.4 Da LogP 3.32 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1`
CHEMBL1097796	P0A031	—	284.3 Da LogP 2.41 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cnc(COc2ccc(F)c(C(N)=O)c2F)s1`
CHEMBL1097798	P0A031	—	267.2 Da LogP 1.34 TPSA 70.1	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCCn2cccn2)c1F`
CHEMBL3361105	P0A031	—	355.7 Da LogP 2.94 TPSA 70.8	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)c1F`
CHEMBL3909931	P0A031	—	379.3 Da LogP 2.07 TPSA 97.1	✓ Ro5	✓ Clean	`COC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2`
CHEMBL3941121	P0A031	—	345.3 Da LogP 2.26 TPSA 70.8	✓ Ro5	✓ Clean	`C#Cc1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2`
CHEMBL4282358	P17865	—	386.4 Da LogP 4.60 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)…`
CHEMBL461450	P0A031	—	299.4 Da LogP 4.19 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCOc1ccc(F)c(C(N)=O)c1F`
CHEMBL5084076	A5Z1V5	—	379.3 Da LogP 2.00 TPSA 146.4	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCCNc2ccc([N+](=O)[O-])c3nonc23…`
CHEMBL5092407	A5Z1V5	—	421.4 Da LogP 3.17 TPSA 146.4	✓ Ro5	✓ Clean	`CCCC(CNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc(F)c(C…`
CHEMBL5402658	P0A031	—	387.8 Da LogP 5.27 TPSA 52.3	1 viol.	✓ Clean	`Cc1cc(Cl)ccc1-c1cccc(COc2ccc(F)c(C(N)=O)c2F)c1`
G2P	A5Z1V5	—	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…`

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
ZINC3861633	1.000	256.2 Da LogP 1.58 TPSA 94.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21`
ZINC104869865	0.864	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	0.864	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	0.864	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	0.864	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	0.864	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	0.864	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	0.864	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)(…`
ZINC12501413	0.797	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)…`
ZINC12958448	0.797	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)[…`
ZINC1532555	0.797	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	0.797	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)[…`
ZINC2159505	0.797	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)…`
ZINC3073318	0.797	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)…`
ZINC3869963	0.797	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	0.797	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…`
ZINC9334496	0.797	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)[…`
ZINC12655867	0.778	478.4 Da LogP 3.73 TPSA 149.2	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(-c3cc(O)c4c(c3O)C(=O)c…`
ZINC40878032	0.764	355.8 Da LogP 3.30 TPSA 78.1	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F`
ZINC2168289	0.741	270.3 Da LogP 2.77 TPSA 52.6	✓ Ro5	Alert	`COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1`
ZINC9315264	0.735	270.3 Da LogP 2.05 TPSA 81.4	✓ Ro5	✓ Clean	`COc1cccc(C(=O)Nc2cccc(C(N)=O)c2)c1`
ZINC2574623	0.714	242.3 Da LogP 2.93 TPSA 35.5	✓ Ro5	✓ Clean	`COc1cccc(C(=O)c2cccc(OC)c2)c1`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC4098664	0.700	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O`
ZINC4404481	0.700	274.7 Da LogP 2.53 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(Cl)cc(O)c21`
ZINC71774763	0.691	432.3 Da LogP -2.23 TPSA 198.3	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3…`
ZINC5699363	0.680	304.2 Da LogP 0.70 TPSA 155.5	1 viol.	Alert	`O=C1c2c(O)cc(O)c(O)c2C(=O)c2c(O)cc(O)c(O)c21`
ZINC4743771	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743772	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC4743774	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743775	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC3873983	0.667	255.2 Da LogP 1.46 TPSA 100.6	✓ Ro5	Alert	`Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O`
ZINC4411268	0.667	288.2 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(O)c(O)cc(O)c21`
ZINC465182	0.667	227.3 Da LogP 2.46 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cccc(C(N)=O)c2)cc1`
ZINC12503703	0.657	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	0.657	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…`
ZINC13327810	0.656	270.2 Da LogP 1.37 TPSA 94.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(CO)cc(O)c21`
ZINC13481221	0.656	284.2 Da LogP 1.57 TPSA 111.9	✓ Ro5	Alert	`O=C(O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O`
ZINC3875972	0.656	320.3 Da LogP 1.12 TPSA 129.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21`
ZINC3847495	0.654	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC100058967	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)…`
ZINC12504287	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(…`
ZINC12504288	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@H]3O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC31308647	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(…`
ZINC1698205	0.650	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c…`
ZINC5605239	0.650	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c…`
ZINC97973760	0.650	282.3 Da LogP -2.72 TPSA 165.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](…`

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.