Protein profile

VK055_3995

sigma70 factor RNA polymerase, sigma 70 (sigma D) factor

Genome: KpATCC43816

Gene: AIK82542.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H395

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Amino acids 613

Annotations 5

Features 54

PDB binders 13

Druggability 0.769

Overview

Basic information about this protein and its source genome.

Accession: VK055_3995
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82542.1
Status: annotated
Amino acids: 613
Structure source: AlphaFold + ColabFold

GO:0006352 The initial step of transcription, consisting of the assembly of the RNA polymerase preinitiation complex (PIC) at a gene promoter, as well as the formation of the first few bonds of the RNA transcript. Transcription initiation includes abortive initiation events, which occur when the first few nucleotides are repeatedly synthesized and then released, and ends when promoter clearance takes place. GO:0016987 Sigma factors act as the promoter specificity subunit of eubacterial and plant plastid multisubunit RNA polymerases, whose core subunit composition is often described as alpha(2)-beta-beta-prime. Although sigma does not bind DNA on its own, when combined with the core to form the holoenzyme, the sigma factor binds specifically to promoter elements. The sigma subunit is released once elongation begins. GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

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 (%): 96.248
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 83.12

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 0.769

Structure A0A0H3H395

Pocket Pocket 4

P2Rank 0.095

Structure A0A0H3H395

Pocket Pocket 1

ColabFold model

FPocket 0.441 · Pocket 26

P2Rank 0.135 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 228 / 4744 genomes with a hit

Normalized 0.048

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0006352 The initial step of transcription, consisting of the assembly of the RNA polymerase preinitiation complex (PIC) at a gene promoter, as well as the formation of the first few bonds of the RNA transcript. Transcription initiation includes abortive initiation events, which occur when the first few nucleotides are repeatedly synthesized and then released, and ends when promoter clearance takes place.
GO:0016987 Sigma factors act as the promoter specificity subunit of eubacterial and plant plastid multisubunit RNA polymerases, whose core subunit composition is often described as alpha(2)-beta-beta-prime. Although sigma does not bind DNA on its own, when combined with the core to form the holoenzyme, the sigma factor binds specifically to promoter elements. The sigma subunit is released once elongation begins.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
529	612	FunFam	G3DSA:1.10.10.10:FF:000004	RNA polymerase sigma factor SigA
187	210	MobiDBLite	mobidb-lite	consensus disorder prediction
572	598	ProSitePatterns	PS00716	Sigma-70 factors family signature 2.
572	598	InterPro	IPR000943	RNA polymerase sigma-70
167	218	MobiDBLite	mobidb-lite	consensus disorder prediction
113	446	SUPERFAMILY	SSF88946	Sigma2 domain of RNA polymerase sigma factors
113	446	InterPro	IPR013325	RNA polymerase sigma factor, region 2
509	611	SUPERFAMILY	SSF88659	Sigma3 and sigma4 domains of RNA polymerase sigma factors
509	611	InterPro	IPR013324	RNA polymerase sigma factor, region 3/4-like
137	348	Pfam	PF04546	Sigma-70, non-essential region
137	348	InterPro	IPR007631	RNA polymerase sigma factor 70, non-essential domain
541	599	CDD	cd06171	Sigma70_r4
111	448	FunFam	G3DSA:1.10.601.10:FF:000002	RNA polymerase sigma factor RpoD
379	448	Pfam	PF04542	Sigma-70 region 2
379	448	InterPro	IPR007627	RNA polymerase sigma-70 region 2
4	79	Pfam	PF03979	Sigma-70 factor, region 1.1
4	79	InterPro	IPR007127	RNA polymerase sigma factor 70, region 1.1
375	600	NCBIfam	TIGR02937	sigma-70 family RNA polymerase sigma factor
375	600	InterPro	IPR014284	RNA polymerase sigma-70 like domain
403	416	ProSitePatterns	PS00715	Sigma-70 factors family signature 1.
403	416	InterPro	IPR000943	RNA polymerase sigma-70
458	533	Pfam	PF04539	Sigma-70 region 3
458	533	InterPro	IPR007624	RNA polymerase sigma-70 region 3
111	448	Gene3D	G3DSA:1.10.601.10	RNA Polymerase Primary Sigma Factor
13	611	PANTHER	PTHR30603	RNA POLYMERASE SIGMA FACTOR RPO
427	435	PRINTS	PR00046	Major sigma-70 factor signature
427	435	InterPro	IPR000943	RNA polymerase sigma-70
572	587	PRINTS	PR00046	Major sigma-70 factor signature
572	587	InterPro	IPR000943	RNA polymerase sigma-70
551	563	PRINTS	PR00046	Major sigma-70 factor signature
551	563	InterPro	IPR000943	RNA polymerase sigma-70
587	598	PRINTS	PR00046	Major sigma-70 factor signature
587	598	InterPro	IPR000943	RNA polymerase sigma-70
403	416	PRINTS	PR00046	Major sigma-70 factor signature
529	613	Gene3D	G3DSA:1.10.10.10	-
529	613	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
547	600	Pfam	PF04545	Sigma-70, region 4
547	600	InterPro	IPR007630	RNA polymerase sigma-70 region 4
1	64	FunFam	G3DSA:1.10.220.120:FF:000001	RNA polymerase sigma factor RpoD
1	64	Gene3D	G3DSA:1.10.220.120	-
1	64	InterPro	IPR042189	Sigma-70 factor, region 1.1 superfamily
375	611	NCBIfam	TIGR02393	RNA polymerase sigma factor RpoD
375	611	InterPro	IPR012760	RNA polymerase sigma factor RpoD, C-terminal
452	525	SUPERFAMILY	SSF88659	Sigma3 and sigma4 domains of RNA polymerase sigma factors
452	525	InterPro	IPR013324	RNA polymerase sigma factor, region 3/4-like
573	593	Coils	Coil	Coil
4	612	Hamap	MF_00963	RNA polymerase sigma factor RpoD [rpoD].
4	612	InterPro	IPR028630	RNA polymerase sigma factor RpoD
452	528	FunFam	G3DSA:1.10.10.10:FF:000002	RNA polymerase sigma factor SigA
96	126	Pfam	PF00140	Sigma-70 factor, region 1.2
96	126	InterPro	IPR009042	RNA polymerase sigma-70 region 1.2
330	350	Coils	Coil	Coil
452	528	Gene3D	G3DSA:1.10.10.10	-
452	528	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily

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...

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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_A0A0H3H395	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3995	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
4				0.769
44				0.351

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	2.37	0.062
2	2.34	0.061
3	2.18	0.052
4	2.12	0.049
5	1.37	0.016

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
26				0.441
28				0.28

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	2.67	0.079
2	2.29	0.058
3	1.45	0.019
4	1.34	0.015

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.

63 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
118	6XL9	P00579	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7	6N57	P00579	631.9 Da LogP 2.20 TPSA 164.4	2 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C…`
1RL	4KN4	P00579	900.0 Da LogP 6.67 TPSA 216.4	3 viol.	✓ Clean	`CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6…`
1RM	4KN7	P00579	1035.2 Da LogP 6.62 TPSA 237.5	3 viol.	✓ Clean	`Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…`
88G	5UHG	P9WGI1	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
BU3	5YIX	A0A0H3CAV3	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
C2E	7LQ4	A0A023X3C8	690.4 Da LogP -3.05 TPSA 349.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O…`
FI8	6BZO	P9WGI1	1058.1 Da LogP 6.23 TPSA 266.7	4 viol.	✓ Clean	`CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@…`
KNG	6CUX	P00579	986.1 Da LogP 5.64 TPSA 292.6	4 viol.	Alert	`Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C\CC[C@@H]([C@@H]([…`
RBT	2A68	Q5SKW1	847.0 Da LogP 4.62 TPSA 205.5	2 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFP	5UH6	P9WGI1	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFV	4OIR	Q5SKW1	699.8 Da LogP 4.60 TPSA 204.5	3 viol.	✓ Clean	`Cc1c(c2c3c(cc(c2O)NC(=O)C(=C/C=C/[C@@H]([C@@H](…`
SRN	6VVX	P9WGI1	807.0 Da LogP 6.80 TPSA 161.2	2 viol.	✓ Clean	`C[C@H]1[C@H]2C\C=C\[C@H]3[C@@H]([C@H]4C[C@@H](O…`

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
ZINC12501894	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC2852913	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC2852914	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC33494013	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC4095501	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC88465990	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]…`
ZINC1600536	0.762	296.4 Da LogP 2.68 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C`
ZINC6491543	0.762	296.4 Da LogP 2.68 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C`
ZINC4095503	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O…`
ZINC4533542	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4533545	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC2651112	0.723	364.5 Da LogP 4.04 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1`
ZINC28711394	0.706	415.3 Da LogP -0.17 TPSA 180.9	1 viol.	✓ Clean	`CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@…`
ZINC13515981	0.701	415.3 Da LogP -0.37 TPSA 177.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O…`
ZINC6650165	0.696	412.4 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F)c1…`
ZINC6650169	0.696	412.4 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F)c1c…`
ZINC72399572	0.692	492.7 Da LogP 3.43 TPSA 93.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC1601274	0.690	344.4 Da LogP 3.67 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccccc1`
ZINC6575235	0.690	344.4 Da LogP 3.67 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccccc1`
ZINC1157590	0.689	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1`
ZINC1157591	0.689	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1`
ZINC25757995	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@](=O)(O)O[…`
ZINC25757999	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@@](=O)(O)O…`
ZINC4095873	0.689	329.2 Da LogP -0.49 TPSA 154.6	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3…`
ZINC1889002139	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC2390993	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@H]2O[C@@H]3CO[P@@](=O)(O)O[C…`
ZINC34046802	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3CO[P@@](=O)(O)O[C…`
ZINC3871269	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC3871271	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC4475080	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC4654944	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC12502230	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC3581269	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC3869448	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869449	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3869450	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869451	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3873977	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC4245698	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC28966567	0.671	478.4 Da LogP 0.38 TPSA 192.9	1 viol.	✓ Clean	`CNc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@…`
ZINC11571738	0.660	427.5 Da LogP 4.58 TPSA 61.4	✓ Ro5	Alert	`Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)…`
ZINC11571742	0.660	427.5 Da LogP 4.58 TPSA 61.4	✓ Ro5	Alert	`Cc1cc(N2CCCC2)ccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c…`
ZINC22067099	0.660	373.5 Da LogP 4.08 TPSA 55.4	✓ Ro5	✓ Clean	`Cc1ccccc1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC22067102	0.660	373.5 Da LogP 4.08 TPSA 55.4	✓ Ro5	✓ Clean	`Cc1ccccc1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC543330	0.659	298.3 Da LogP 2.81 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O`
ZINC5080462	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[…`
ZINC5080463	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)…`

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.