Protein profile

KP13_01360

DNA-directed RNA polymerase subunit beta

Genome: KpKP13

Gene: rpoB AHE46939.1 Structure source: Experimental + AlphaFold + ColabFold UniProt A6TGP0

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Amino acids 1342

Annotations 4

Features 49

PDB binders 35

Druggability 0.841

Overview

Basic information about this protein and its source genome.

Accession: KP13_01360
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: rpoB AHE46939.1
Status: annotated
Amino acids: 1342
Structure source: Experimental + AlphaFold + ColabFold

GO:0003899 Catalysis of the reaction: nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1). Utilizes a DNA template, i.e. the catalysis of DNA-template-directed extension of the 3'-end of an RNA strand by one nucleotide at a time. Can initiate a chain 'de novo'. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0006351 The synthesis of an RNA transcript from a DNA template. GO:0032549 Binding to a ribonucleoside, a compound consisting of a purine or pyrimidine nitrogenous base linked to ribose.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 43.939
Human E-value: 5.96e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 98.659
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.02

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 0.841

Structure A6TGP0

Pocket Pocket 11

P2Rank 0.632

Structure A6TGP0

Pocket Pocket 1

ColabFold model

FPocket 0.756 · Pocket 1

P2Rank 0.462 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 302 / 4744 genomes with a hit

Normalized 0.064

Sequence

Primary amino-acid sequence viewer.

MVYSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVKECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVVFEIRDNKLQMELIPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDIKHIEVPVEYIAGKVAAKDYIDEATGELICPANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETVRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLRDEIEGSGILSKDDIIEVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMDQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTDGVVTDEIHYLSAIEEGNYVIAQANSNLDENGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGTVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPIERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIYAVLVSGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPHDANGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLNTFSDEEVLRLAENLRKGMPIATPVFDGAKEAEIKELLQLGDLPTSGQITLFDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0003899 Catalysis of the reaction: nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1). Utilizes a DNA template, i.e. the catalysis of DNA-template-directed extension of the 3'-end of an RNA strand by one nucleotide at a time. Can initiate a chain 'de novo'.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0006351 The synthesis of an RNA transcript from a DNA template.
GO:0032549 Binding to a ribonucleoside, a compound consisting of a purine or pyrimidine nitrogenous base linked to ribose.

Sequence Features

Domain/signature hits from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
233	441	Gene3D	G3DSA:3.90.1110.10	RNA polymerase Rpb2, domain 2
233	441	InterPro	IPR037034	RNA polymerase Rpb2, domain 2 superfamily
944	1036	Gene3D	G3DSA:6.10.140.1670	-
442	713	Gene3D	G3DSA:3.90.1100.10	-
833	938	FunFam	G3DSA:2.40.50.150:FF:000001	DNA-directed RNA polymerase subunit beta
8	1339	NCBIfam	TIGR02013	DNA-directed RNA polymerase subunit beta
8	1339	InterPro	IPR010243	DNA-directed RNA polymerase beta subunit, bacterial-type
590	656	Gene3D	G3DSA:2.30.150.10	-
590	656	InterPro	IPR042107	DNA-directed RNA polymerase, beta subunit, external 1 domain superfamily
1252	1305	FunFam	G3DSA:3.90.1800.10:FF:000001	DNA-directed RNA polymerase subunit beta
717	1264	Pfam	PF00562	RNA polymerase Rpb2, domain 6
717	1264	InterPro	IPR007120	DNA-directed RNA polymerase, subunit 2, hybrid-binding domain
18	154	FunFam	G3DSA:3.90.1100.10:FF:000002	DNA-directed RNA polymerase subunit beta
1252	1305	Gene3D	G3DSA:3.90.1800.10	RNA polymerase alpha subunit dimerisation domain
716	797	FunFam	G3DSA:2.40.50.100:FF:000006	DNA-directed RNA polymerase subunit beta
338	446	FunFam	G3DSA:3.90.1110.10:FF:000004	DNA-directed RNA polymerase subunit beta
592	658	FunFam	G3DSA:2.30.150.10:FF:000001	DNA-directed RNA polymerase subunit beta
1009	1242	FunFam	G3DSA:2.40.270.10:FF:000004	DNA-directed RNA polymerase subunit beta
936	970	Coils	Coil	Coil
596	1338	PANTHER	PTHR20856	DNA-DIRECTED RNA POLYMERASE I SUBUNIT 2
596	1338	InterPro	IPR015712	DNA-directed RNA polymerase, subunit 2
1004	1035	Coils	Coil	Coil
820	943	Gene3D	G3DSA:2.40.50.150	-
820	943	InterPro	IPR014724	RNA polymerase Rpb2, OB-fold
153	268	FunFam	G3DSA:3.90.1110.10:FF:000001	DNA-directed RNA polymerase subunit beta
1037	1242	Gene3D	G3DSA:2.40.270.10	-
1037	1242	InterPro	IPR037033	DNA-directed RNA polymerase, subunit 2, hybrid-binding domain superfamily
18	174	Gene3D	G3DSA:3.90.1100.10	-
12	1341	SUPERFAMILY	SSF64484	beta and beta-prime subunits of DNA dependent RNA-polymerase
13	1342	Hamap	MF_01321	DNA-directed RNA polymerase subunit beta [rpoB].
13	1342	InterPro	IPR010243	DNA-directed RNA polymerase beta subunit, bacterial-type
591	656	Pfam	PF10385	RNA polymerase beta subunit external 1 domain
591	656	InterPro	IPR019462	DNA-directed RNA polymerase, beta subunit, external 1 domain
1063	1075	ProSitePatterns	PS01166	RNA polymerases beta chain signature.
1063	1075	InterPro	IPR007121	RNA polymerase, beta subunit, conserved site
1266	1340	Pfam	PF04560	RNA polymerase Rpb2, domain 7
1266	1340	InterPro	IPR007641	RNA polymerase Rpb2, domain 7
26	500	Pfam	PF04563	RNA polymerase beta subunit
26	500	InterPro	IPR007644	RNA polymerase, beta subunit, protrusion
27	1340	CDD	cd00653	RNA_pol_B_RPB2
27	1340	InterPro	IPR015712	DNA-directed RNA polymerase, subunit 2
513	580	Pfam	PF04565	RNA polymerase Rpb2, domain 3
513	580	InterPro	IPR007645	RNA polymerase Rpb2, domain 3
151	225	Pfam	PF04561	RNA polymerase Rpb2, domain 2
151	225	InterPro	IPR007642	RNA polymerase Rpb2, domain 2
340	454	Pfam	PF04561	RNA polymerase Rpb2, domain 2
340	454	InterPro	IPR007642	RNA polymerase Rpb2, domain 2
715	795	Gene3D	G3DSA:2.40.50.100	-
798	832	FunFam	G3DSA:2.40.270.10:FF:000003	DNA-directed RNA polymerase subunit beta

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

1 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6IDO	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
AlphaFold AF_A6TGP0	AlphaFold	—	—	full sequence	—	Loaded
ColabFold KP13_01360	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
11				0.841
4				0.79
54				0.281

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	7.25	0.378
2	5.77	0.281
3	3.46	0.125
4	3.35	0.119
5	2.9	0.093

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.

93 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	6XLJ	P0A8V2	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7	6N57	P0A8V2	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	P0A8V2	900.0 Da LogP 6.67 TPSA 216.4	3 viol.	✓ Clean	`CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6…`
1RM	4KN7	P0A8V2	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…`
2TM	4OIO	Q8RQE9	481.2 Da LogP -2.10 TPSA 261.2	2 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
42S	4XSX	A7ZUK1	280.2 Da LogP 3.95 TPSA 44.6	✓ Ro5	✓ Clean	`c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F`
42T	4XSY	A7ZUK1	483.3 Da LogP 6.71 TPSA 85.8	1 viol.	✓ Clean	`c1ccc(cc1)/N=C(\c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)C…`
42U	4XSZ	A7ZUK1	433.5 Da LogP 4.22 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4C…`
4C2	4YFN	A7ZUK1	512.5 Da LogP 2.47 TPSA 121.6	1 viol.	✓ Clean	`Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3…`
4C4	4YFX	A7ZUK1	431.5 Da LogP 5.36 TPSA 105.8	1 viol.	✓ Clean	`CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)C…`
4C6	4YFK	A7ZUK1	443.5 Da LogP 2.46 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)…`
4OD	4ZH3	P0A8V2	377.1 Da LogP 4.66 TPSA 44.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO`
4OE	4ZH4	P0A8V2	324.3 Da LogP 5.04 TPSA 28.7	1 viol.	✓ Clean	`c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F`
88D	5UHF	P9WGY9	411.4 Da LogP 3.03 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3`
88G	5UHE	P9WGY9	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
APC	2O5J	Q8RQE9	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C	5D4D	Q8RQE9	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)C…`
C0L	6EEC	P9WGY9	527.7 Da LogP 6.04 TPSA 122.2	2 viol.	✓ Clean	`C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C)/C(=C1C(=…`
CH1	6WOY	Q8RQE9	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](…`
DCP	6WOX	Q8RQE9	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DPO	5IPL	P0A8V2	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
FI8	6BZO	P9WGY9	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@…`
G4P	1SMY	Q8RQE9	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
KNG	6CUX	P0A8V2	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]([…`
NE6	3DXJ	Q8RQE9	417.5 Da LogP 4.52 TPSA 99.1	✓ Ro5	✓ Clean	`CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)…`
POP	5VO8	Q8RQE9	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PUM	5X21	Q8RQE9	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`[H]/N=C(/N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@…`
QZY	6VJS	P0A8V2	472.6 Da LogP 6.96 TPSA 78.9	1 viol.	✓ Clean	`CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc…`
RBT	2A68	Q8RQE9	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	4KMU	P0A8V2	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	Q8RQE9	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](…`
RPT	2A69	Q8RQE9	877.0 Da LogP 5.65 TPSA 220.1	4 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
SRN	6VVS	P60281	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…`
STD	1ZYR	Q8RQE9	600.7 Da LogP 2.46 TPSA 147.2	1 viol.	✓ Clean	`C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@…`
TGT	2BE5	Q8RQE9	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1…`

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
CHEMBL1909658	P9WGY9	7.89	820.9 Da LogP 3.23 TPSA 213.8	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(…`
CHEMBL1911296	P9WGY9	7.82	725.9 Da LogP 4.65 TPSA 174.8	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(SC)c4c(c3C2=O)C…`
CHEMBL1911286	P9WGY9	7.68	850.0 Da LogP 5.00 TPSA 218.1	3 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc…`
CHEMBL1911306	P9WGY9	6.86	861.0 Da LogP 3.14 TPSA 214.6	2 viol.	✓ Clean	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)…`
CHEMBL1911298	P9WGY9	6.85	961.1 Da LogP 4.30 TPSA 237.0	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc…`
CHEMBL184023	P0A8V2	6.47	417.5 Da LogP 4.80 TPSA 105.8	✓ Ro5	✓ Clean	`CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)…`
CHEMBL1911289	P9WGY9	6.30	722.8 Da LogP 3.99 TPSA 178.0	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=…`
CHEMBL186014	P0A8V2	6.04	431.5 Da LogP 5.36 TPSA 105.8	1 viol.	✓ Clean	`CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(…`

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
ZINC12503365	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13435050	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC218114467	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC2382315452	1.000	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@H]1[C@@H]2O[C@@](C(=O)O)(CS[C@]2(O)C(…`
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`
ZINC31440313	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC8215945	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC13435042	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=…`
ZINC150304238	0.910	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O…`
ZINC105469665	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC104869865	0.836	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	0.836	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	0.836	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	0.836	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	0.836	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	0.836	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	0.836	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)(…`
ZINC12360002	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC142514175	0.818	483.2 Da LogP 0.19 TPSA 233.1	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC150292410	0.817	487.4 Da LogP -4.72 TPSA 284.2	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(=O)O)C(=O)NC[C@H]1O…`
ZINC13518964	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.815	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	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.815	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	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.815	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	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.