FAIRMol

OHD_MAC_22

ID 1163

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: NNc1ncnc2c(Nc3cccc(OCCCO)c3)ncnc12

Formula: C15H17N7O2 | MW: 327.34800000000007

LogP: 1.2102000000000002 | TPSA: 131.10000000000002

HBA/HBD: 9/4 | RotB: 7

InChIKey: QXRYYELDTLIPGS-UHFFFAOYSA-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 ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×3

Functional group

Secondary amine Alcohol Aryl ether Hydrazine Ether

Ring system

Benzene Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.144750-
DOCK_BASE_INTER_RANK-1.427340-
DOCK_BASE_INTER_RANK-1.525660-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK4.544036-
DOCK_FINAL_RANK5.482853-
DOCK_FINAL_RANK5.276413-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2041-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677745-
DOCK_MAX_CLASH_OVERLAP0.742001-
DOCK_MAX_CLASH_OVERLAP0.677711-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.855969-
DOCK_PRE_RANK3.922620-
DOCK_PRE_RANK3.474558-
DOCK_PRIMARY_POSE_ID9597-
DOCK_PRIMARY_POSE_ID11333-
DOCK_PRIMARY_POSE_ID13924-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO204;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCORE-21.829300-
DOCK_SCORE-30.157200-
DOCK_SCORE-27.286300-
DOCK_SCORE_INTER-27.474000-
DOCK_SCORE_INTER-34.256300-
DOCK_SCORE_INTER-36.615800-
DOCK_SCORE_INTER_KCAL-6.562055-
DOCK_SCORE_INTER_KCAL-8.181980-
DOCK_SCORE_INTER_KCAL-8.745537-
DOCK_SCORE_INTER_NORM-1.144750-
DOCK_SCORE_INTER_NORM-1.427340-
DOCK_SCORE_INTER_NORM-1.525660-
DOCK_SCORE_INTRA5.540910-
DOCK_SCORE_INTRA4.099030-
DOCK_SCORE_INTRA9.329500-
DOCK_SCORE_INTRA_KCAL1.323424-
DOCK_SCORE_INTRA_KCAL0.979037-
DOCK_SCORE_INTRA_KCAL2.228314-
DOCK_SCORE_INTRA_NORM0.230871-
DOCK_SCORE_INTRA_NORM0.170793-
DOCK_SCORE_INTRA_NORM0.388729-
DOCK_SCORE_KCAL-5.213841-
DOCK_SCORE_KCAL-7.202927-
DOCK_SCORE_KCAL-6.517224-
DOCK_SCORE_NORM-0.909555-
DOCK_SCORE_NORM-1.256550-
DOCK_SCORE_NORM-1.136930-
DOCK_SCORE_RESTR0.103752-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.004323-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC15H17N7O2-
DOCK_SOURCE_FORMULAC15H17N7O2-
DOCK_SOURCE_FORMULAC15H17N7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.210200-
DOCK_SOURCE_LOGP1.210200-
DOCK_SOURCE_LOGP1.210200-
DOCK_SOURCE_MW327.348000-
DOCK_SOURCE_MW327.348000-
DOCK_SOURCE_MW327.348000-
DOCK_SOURCE_NAMEOHD_MAC_22-
DOCK_SOURCE_NAMEOHD_MAC_22-
DOCK_SOURCE_NAMEOHD_MAC_22-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA131.100000-
DOCK_SOURCE_TPSA131.100000-
DOCK_SOURCE_TPSA131.100000-
DOCK_STRAIN_DELTA23.467776-
DOCK_STRAIN_DELTA38.003891-
DOCK_STRAIN_DELTA42.030922-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS327.14437278400004Da
FORMULAC15H17N7O2-
HBA9-
HBD4-
LOGP1.2102000000000002-
MOL_WEIGHT327.34800000000007g/mol
QED_SCORE0.287052038962809-
ROTATABLE_BONDS7-
TPSA131.10000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T06 T06 dockmulti_91311c650f2e_T06 1
native pose available
 4.544035780644662 -21.8293 17 0.81 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 1
native pose available
 5.2764130720209925 -27.2863 15 0.79 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 5.482853296448656 -30.1572 14 0.74 - Best pose
T06 — T06 1 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1018 4.544035780644662 -1.14475 -21.8293 8 19 17 0.81 0.80 1.00 1.00 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 23.5 Open pose
T08 — T08 1 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1071 5.2764130720209925 -1.52566 -27.2863 12 19 15 0.79 0.67 0.80 1.00 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 42.0 Open pose
T07 — T07 1 poses · report dockmulti_91311c650f2e_T07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
895 5.482853296448656 -1.42734 -30.1572 8 19 14 0.74 0.50 0.40 0.40 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 38.0 Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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