Protein profile

KP13_01361

DNA-directed RNA polymerase subunit beta'

Genome: KpKP13

Gene: AHE46938.1 rpoC Structure source: AlphaFold + ColabFold UniProt A0A0H3GGP0

Export view

Amino acids 1407

Annotations 8

Features 46

PDB binders 35

Druggability 0.373

Overview

Basic information about this protein and its source genome.

Accession: KP13_01361
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46938.1 rpoC
Status: annotated
Amino acids: 1407
Structure source: AlphaFold + ColabFold

2.7.7.6

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0000428 A protein complex that possesses DNA-directed RNA polymerase activity. GO:0000287 Binding to a magnesium (Mg) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.681
Human E-value: 9.73e-20
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 98.081
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 86.11

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 0.373

Structure A0A0H3GGP0

Pocket Pocket 100

P2Rank 0.704

Structure A0A0H3GGP0

Pocket Pocket 1

ColabFold model

FPocket 0.723 · Pocket 116

P2Rank 0.782 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 354 / 4744 genomes with a hit

Normalized 0.075

Sequence

Primary amino-acid sequence viewer.

MKDLLKFLKAQTKTEEFDAIKIALASPDMIRSWSFGEVKKPETINYRTFKPERDGLFCARIFGPVKDYECLCGKYKRLKHRGVICEKCGVEVTQTKVRRERMGHIELACPTAHIWFLKSLPSRIGLLLDMPLRDIERVLYFESYVVIEGGMTNLERNQILTEEQYLDALEEFGDEFDAKMGAEAIQALLRNMDLEQECEQLREELNETNSETKRKKLTKRIKLLEAFVQSGNKPEWMILTVLPVLPPDLRPLVPLDGGRFATSDLNDLYRRVINRNNRLKRLLDLAAPDIIVRNEKRMLQEAVDALLDNGRRGRAITGSNKRPLKSLADMIKGKQGRFRQNLLGKRVDYSGRSVITVGPYLRLHQCGLPKKMALELFKPFIYGKLELRGLATTIKAAKKMVEREEAVVWDILDEVIREHPVLLNRAPTLHRLGIQAFEPVLIEGKAIQLHPLVCAAYNADFDGDQMAVHVPLTLEAQLEARALMMSTNNILSPANGEPIIVPSQDVVLGLYYMTRDSVNAKGEGMVLTGPKEAERIYRAGLASLHARVKVRITEYEKDDNGEFVAKTSLKDTTVGRAILWMIVPKGLPFSIVNQALGKKAISKMLNTCYRILGLKPTVIFADQTMYTGFAYAARSGASVGIDDMVIPEKKYEIISEAEAEVAEIQEQFQSGLVTAGERYNKVIDIWAAANDRVSKAMMDNLQTETVINRDGQEEQQVSFNSIYMMADSGARGSAAQIRQLAGMRGLMAKPDGSIIETPITANFREGLNVLQYFISTHGARKGLADTALKTANSGYLTRRLVDVAQDLVVTEDDCGTLEGITMTPVIEGGDVKEPLRDRVLGRVTAEDVLKPGTADILVPRNTLLHEHWCDLLEANSVDSVKVRSVVSCDTDFGVCAHCYGRDLARGHLINKGEAIGVIAAQSIGEPGTQLTMRTFHIGGAASRAAAESSIQVKNKGSIKLSNAKSVVNSSGKLVITSRNTELKLIDEFGRTKESYKVPYGAVMAKGDGEQVAGGETVANWDPHTMPVITEVSGFIRFTDMIDGQTITRQTDELTGLSSLVVLDSAERTAGGKDLRPALKIVDAQGNDVLIPGTDMPAQYFLPGKAIVQLEDGVQISSGDTLARIPQESGGTKDITGGLPRVADLFEARRPKEPAILAEISGIISFGKETKGKRRLVITPVDGSEPYEEMIPKWRQLNVFEGERVERGDVVSDGPEAPHDILRLRGVHAVTRYIVNEVQDVYRLQGVKINDKHIEVIVRQMLRKATIESAGSSDFLEGEQVEYSRVKIANRELEANGKVGATFSRDLLGITKASLATESFISAASFQETTRVLTEAAVAGKRDELRGLKENVIVGRLIPAGTGYAYHQDRMRRRAAGELPAAPQVSVEEASANLAELLNAGLGGSDND

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.7.6

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000428 A protein complex that possesses DNA-directed RNA polymerase activity.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0008270 Binding to a zinc ion (Zn).

Sequence Features

Domain/signature hits from InterPro and related databases.

46 records

Show feature table

Start	End	DB	Term	Name
184	218	Coils	Coil	Coil
948	1022	FunFam	G3DSA:2.40.50.100:FF:000019	DNA-directed RNA polymerase subunit beta
19	1367	NCBIfam	TIGR02386	DNA-directed RNA polymerase subunit beta'
19	1367	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
1275	1295	Coils	Coil	Coil
373	416	Gene3D	G3DSA:1.10.40.90	-
15	813	CDD	cd01609	RNAP_beta'_N
907	1363	CDD	cd02655	RNAP_beta'_C
1151	1215	Gene3D	G3DSA:2.40.50.100	-
948	1022	Gene3D	G3DSA:2.40.50.100	-
7	128	Gene3D	G3DSA:4.10.860.120	RNA polymerase II, clamp domain
7	128	InterPro	IPR044893	RNA polymerase Rpb1, clamp domain superfamily
10	1374	Hamap	MF_01322	DNA-directed RNA polymerase subunit beta' [rpoC].
10	1374	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
1023	1126	FunFam	G3DSA:2.40.50.100:FF:000016	DNA-directed RNA polymerase subunit beta
332	486	Gene3D	G3DSA:2.40.40.20	-
235	514	SMART	SM00663	rpolaneu7
235	514	InterPro	IPR006592	RNA polymerase, N-terminal
1316	1377	FunFam	G3DSA:1.10.150.390:FF:000002	DNA-directed RNA polymerase subunit beta''
1316	1375	Gene3D	G3DSA:1.10.150.390	-
1135	1314	Gene3D	G3DSA:1.10.1790.20	-
16	1363	SUPERFAMILY	SSF64484	beta and beta-prime subunits of DNA dependent RNA-polymerase
15	342	Pfam	PF04997	RNA polymerase Rpb1, domain 1
15	342	InterPro	IPR007080	RNA polymerase Rpb1, domain 1
489	644	Pfam	PF04983	RNA polymerase Rpb1, domain 3
489	644	InterPro	IPR007066	RNA polymerase Rpb1, domain 3
1151	1215	FunFam	G3DSA:2.40.50.100:FF:000012	DNA-directed RNA polymerase subunit beta
25	1363	PANTHER	PTHR19376	DNA-DIRECTED RNA POLYMERASE
25	1363	InterPro	IPR045867	DNA-directed RNA polymerase, subunit beta-prime
638	790	Gene3D	G3DSA:1.10.132.30	-
638	790	InterPro	IPR038120	RNA polymerase Rpb1, funnel domain superfamily
1023	1126	Gene3D	G3DSA:2.40.50.100	-
674	763	Pfam	PF05000	RNA polymerase Rpb1, domain 4
674	763	InterPro	IPR007083	RNA polymerase Rpb1, domain 4
638	790	FunFam	G3DSA:1.10.132.30:FF:000003	DNA-directed RNA polymerase subunit beta
489	637	Gene3D	G3DSA:1.10.274.100	RNA polymerase Rpb1, domain 3
489	637	InterPro	IPR042102	RNA polymerase Rpb1, domain 3 superfamily
489	637	FunFam	G3DSA:1.10.274.100:FF:000002	DNA-directed RNA polymerase subunit beta
372	413	FunFam	G3DSA:1.10.40.90:FF:000001	DNA-directed RNA polymerase subunit beta
12	132	FunFam	G3DSA:4.10.860.120:FF:000001	DNA-directed RNA polymerase subunit beta
392	485	Pfam	PF00623	RNA polymerase Rpb1, domain 2
392	485	InterPro	IPR000722	RNA polymerase, alpha subunit
344	393	Pfam	PF00623	RNA polymerase Rpb1, domain 2
344	393	InterPro	IPR000722	RNA polymerase, alpha subunit
766	1315	Pfam	PF04998	RNA polymerase Rpb1, domain 5
766	1315	InterPro	IPR007081	RNA polymerase Rpb1, domain 5

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_A0A0H3GGP0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01361	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
100				0.373
7				0.333
12				0.237

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	14.1	0.711
2	8.41	0.448
3	5.89	0.288
4	5.28	0.248
5	3.8	0.147

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
116				0.723
35				0.617
5				0.504

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	13.18	0.676
2	10.0	0.538
3	4.68	0.204
4	4.63	0.201
5	4.36	0.182

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.

87 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
0O2	4JK2	P0A8T7	683.1 Da LogP -2.10 TPSA 392.2	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
118	6XLJ	P0A8T7	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7	6N57	P0A8T7	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…`
2KH	5W51	P04050	483.2 Da LogP -2.93 TPSA 267.2	2 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
2TM	4OIO	Q8RQE8	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	P0A8T7	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	P0A8T7	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	P9WGY7	411.4 Da LogP 3.03 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3`
88G	5UHE	P9WGY7	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
AHW	5OT2	P04050	186.3 Da LogP 3.41 TPSA 9.2	✓ Ro5	✓ Clean	`CCc1ccc2ccc(cc2c1)OC`
APC	2O5J	Q8RQE8	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	Q8RQE8	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	P9WGY7	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	Q8RQE8	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	Q8RQE8	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@@](=…`
DGT	2E2I	P04050	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DPO	5IPL	P0A8T7	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
DUT	2NVQ	P04050	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=…`
FI8	6BZO	P9WGY7	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@…`
G2P	2E2J	P04050	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…`
G4P	4JK1	P0A8T7	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…`
NE6	3DXJ	Q8RQE8	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	Q8RQE8	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PPV	6UPZ	P04050	178.0 Da LogP -0.81 TPSA 124.3	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)O`
PUM	5X21	Q8RQE8	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	P0A8T7	472.6 Da LogP 6.96 TPSA 78.9	1 viol.	✓ Clean	`CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc…`
RFP	5UHG	P9WGY7	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…`
STD	1ZYR	Q8RQE8	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	Q8RQE8	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
CHEMBL486231	P24928	—	500.2 Da LogP -1.13 TPSA 244.1	3 viol.	✓ Clean	`C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(…`
CHEMBL573352	P24928	—	267.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@…`

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
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`
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…`
ZINC104869865	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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)(…`
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…`
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`
ZINC12503703	0.727	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	0.727	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…`
ZINC2651112	0.723	364.5 Da LogP 4.04 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1`
ZINC12503440	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC1530370	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC28631009	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC3872740	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872741	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC3872742	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872743	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC12501413	0.703	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	0.703	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	0.703	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	0.703	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	0.703	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	0.703	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	0.703	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	0.703	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	0.703	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)[…`
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`
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]…`
ZINC33637075	0.667	200.3 Da LogP 3.80 TPSA 9.2	✓ Ro5	✓ Clean	`CCCc1ccc2cc(OC)ccc2c1`
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`

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.