Compound detail

SMILES: OC[C@H]1O[C@@H](n2cnc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O

Formula: C18H19N5O4 | MW: 369.3810000000001

LogP: 0.13199999999999978 | TPSA: 116.76000000000002

HBA/HBD: 8/3 | RotB: 3

InChIKey: MJZNVFUWLNOLRO-SCFUHWHPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Polyol P-gp efflux flag

Functional group

Alcohol ×3 Tertiary amine Ether

Ring system

Benzene Pyrimidine Tetrahydrofuran

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.124640	-
DOCK_BASE_INTER_RANK	-1.218230	-
DOCK_BASE_INTER_RANK	-0.851045	-
DOCK_BASE_INTER_RANK	-1.150620	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	4.320236	-
DOCK_FINAL_RANK	0.473268	-
DOCK_FINAL_RANK	2.535958	-
DOCK_FINAL_RANK	1.665632	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA182	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:LYS94	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO224	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.705888	-
DOCK_MAX_CLASH_OVERLAP	0.705814	-
DOCK_MAX_CLASH_OVERLAP	0.705766	-
DOCK_MAX_CLASH_OVERLAP	0.705798	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	4.290311	-
DOCK_PRE_RANK	0.445659	-
DOCK_PRE_RANK	2.509247	-
DOCK_PRE_RANK	1.636790	-
DOCK_PRIMARY_POSE_ID	3089	-
DOCK_PRIMARY_POSE_ID	5155	-
DOCK_PRIMARY_POSE_ID	10659	-
DOCK_PRIMARY_POSE_ID	12581	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:PRO224;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ASN91;A:LYS211;A:LYS89;A:LYS93;A:LYS94;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	c1ccc2c(c1)CCN2c1ncnc2c1ncn2C1CCCO1	-
DOCK_SCAFFOLD	c1ccc2c(c1)CCN2c1ncnc2c1ncn2C1CCCO1	-
DOCK_SCAFFOLD	c1ccc2c(c1)CCN2c1ncnc2c1ncn2C1CCCO1	-
DOCK_SCAFFOLD	c1ccc2c(c1)CCN2c1ncnc2c1ncn2C1CCCO1	-
DOCK_SCORE	-28.780300	-
DOCK_SCORE	-33.925500	-
DOCK_SCORE	-27.322100	-
DOCK_SCORE	-30.529400	-
DOCK_SCORE_INTER	-30.365200	-
DOCK_SCORE_INTER	-32.892300	-
DOCK_SCORE_INTER	-22.978200	-
DOCK_SCORE_INTER	-31.066700	-
DOCK_SCORE_INTER_KCAL	-7.252607	-
DOCK_SCORE_INTER_KCAL	-7.856194	-
DOCK_SCORE_INTER_KCAL	-5.488251	-
DOCK_SCORE_INTER_KCAL	-7.420157	-
DOCK_SCORE_INTER_NORM	-1.124640	-
DOCK_SCORE_INTER_NORM	-1.218230	-
DOCK_SCORE_INTER_NORM	-0.851045	-
DOCK_SCORE_INTER_NORM	-1.150620	-
DOCK_SCORE_INTRA	1.584950	-
DOCK_SCORE_INTRA	-1.033220	-
DOCK_SCORE_INTRA	-5.247410	-
DOCK_SCORE_INTRA	0.537310	-
DOCK_SCORE_INTRA_KCAL	0.378559	-
DOCK_SCORE_INTRA_KCAL	-0.246780	-
DOCK_SCORE_INTRA_KCAL	-1.253323	-
DOCK_SCORE_INTRA_KCAL	0.128334	-
DOCK_SCORE_INTRA_NORM	0.058702	-
DOCK_SCORE_INTRA_NORM	-0.038268	-
DOCK_SCORE_INTRA_NORM	-0.194348	-
DOCK_SCORE_INTRA_NORM	0.019900	-
DOCK_SCORE_KCAL	-6.874060	-
DOCK_SCORE_KCAL	-8.102970	-
DOCK_SCORE_KCAL	-6.525774	-
DOCK_SCORE_KCAL	-7.291825	-
DOCK_SCORE_NORM	-1.065940	-
DOCK_SCORE_NORM	-1.256500	-
DOCK_SCORE_NORM	-1.011930	-
DOCK_SCORE_NORM	-1.130720	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.903494	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.033463	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H19N5O4	-
DOCK_SOURCE_FORMULA	C18H19N5O4	-
DOCK_SOURCE_FORMULA	C18H19N5O4	-
DOCK_SOURCE_FORMULA	C18H19N5O4	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_LOGP	0.132000	-
DOCK_SOURCE_LOGP	0.132000	-
DOCK_SOURCE_LOGP	0.132000	-
DOCK_SOURCE_LOGP	0.132000	-
DOCK_SOURCE_MW	369.381000	-
DOCK_SOURCE_MW	369.381000	-
DOCK_SOURCE_MW	369.381000	-
DOCK_SOURCE_MW	369.381000	-
DOCK_SOURCE_NAME	Z1980898745	-
DOCK_SOURCE_NAME	Z1980898745	-
DOCK_SOURCE_NAME	Z1980898745	-
DOCK_SOURCE_NAME	Z1980898745	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	116.760000	-
DOCK_SOURCE_TPSA	116.760000	-
DOCK_SOURCE_TPSA	116.760000	-
DOCK_SOURCE_TPSA	116.760000	-
DOCK_STRAIN_DELTA	23.499390	-
DOCK_STRAIN_DELTA	21.917547	-
DOCK_STRAIN_DELTA	21.280473	-
DOCK_STRAIN_DELTA	22.770357	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T08	-
DOCK_TARGET	T16	-
DOCK_TARGET	T19	-
EXACT_MASS	369.143704088	Da
FORMULA	C18H19N5O4	-
HBA	8	-
HBD	3	-
LOGP	0.13199999999999978	-
MOL_WEIGHT	369.3810000000001	g/mol
QED_SCORE	0.596592233771278	-
ROTATABLE_BONDS	3	-
TPSA	116.76000000000002	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T08	T08	selection_import_t08	1 native pose available	0.4732675591564647	-33.9255	11	0.58	-	Best pose
T19	T19	selection_import_t19	1 native pose available	1.6656318817183042	-30.5294	8	0.30	-	Best pose
T16	T16	selection_import_t16	1 native pose available	2.5359579461561252	-27.3221	5	0.42	-	Best pose
T05	T05	selection_import_t05	1 native pose available	4.3202361661313065	-28.7803	11	0.65	-	Best pose

T08 — T08 1 poses · report selection_import_t08

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
414	0.4732675591564647	-1.21823	-33.9255	11	12	11	0.58	0.33	0.40	0.40	-	no	geometry warning; 7 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.9	Open pose

T19 — T19 1 poses · report selection_import_t19

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
380	1.6656318817183042	-1.15062	-30.5294	5	17	8	0.30	0.17	0.40	0.25	-	no	geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.8	Open pose

T16 — T16 1 poses · report selection_import_t16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
494	2.5359579461561252	-0.851045	-27.3221	5	12	5	0.42	-	-	-	-	no	geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.3	Open pose

T05 — T05 1 poses · report selection_import_t05

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
379	4.3202361661313065	-1.12464	-28.7803	8	16	11	0.65	0.14	0.33	0.40	-	no	geometry warning; 7 clashes; 3 protein clashes; 4 cofactor-context clashes; moderate strain Δ 23.5	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

Z1980898745

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer