FAIRMol

Z1980939584

ID 1156

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

SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O

Formula: C24H25N5O4 | MW: 447.4950000000001

LogP: 1.6817999999999997 | TPSA: 125.55000000000001

HBA/HBD: 8/4 | RotB: 7

InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Polyol Clear highlight

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Polyol

Functional group

Secondary amine Alcohol ×3 Ether

Ring system

Benzene ×2 Pyrimidine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.818183-
DOCK_BASE_INTER_RANK-0.783335-
DOCK_BASE_INTER_RANK-1.076680-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK1.640236-
DOCK_FINAL_RANK0.673137-
DOCK_FINAL_RANK3.451656-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.708873-
DOCK_MAX_CLASH_OVERLAP0.708908-
DOCK_MAX_CLASH_OVERLAP0.708791-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.417433-
DOCK_PRE_RANK0.639492-
DOCK_PRE_RANK1.601393-
DOCK_PRIMARY_POSE_ID10736-
DOCK_PRIMARY_POSE_ID1912-
DOCK_PRIMARY_POSE_ID5277-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t03-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN91;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR54;A:TRP47-
DOCK_SCAFFOLDc1ccc(C(CNc2ncnc3c2ncn3C2CCCO2)c2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(C(CNc2ncnc3c2ncn3C2CCCO2)c2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(C(CNc2ncnc3c2ncn3C2CCCO2)c2ccccc2)cc1-
DOCK_SCORE-33.762300-
DOCK_SCORE-21.930400-
DOCK_SCORE-27.417500-
DOCK_SCORE_INTER-35.530300-
DOCK_SCORE_INTER-25.850100-
DOCK_SCORE_INTER-27.000000-
DOCK_SCORE_INTER_KCAL-6.448842-
DOCK_SCORE_INTER_KCAL-6.174193-
DOCK_SCORE_INTER_KCAL-8.486270-
DOCK_SCORE_INTER_NORM-0.783335-
DOCK_SCORE_INTER_NORM-1.076680-
DOCK_SCORE_INTER_NORM-0.818183-
DOCK_SCORE_INTRA-1.567730-
DOCK_SCORE_INTRA1.768010-
DOCK_SCORE_INTRA5.069640-
DOCK_SCORE_INTRA_KCAL-0.374446-
DOCK_SCORE_INTRA_KCAL0.422282-
DOCK_SCORE_INTRA_KCAL1.210863-
DOCK_SCORE_INTRA_NORM0.053576-
DOCK_SCORE_INTRA_NORM0.153626-
DOCK_SCORE_INTRA_NORM-0.047507-
DOCK_SCORE_KCAL-6.548560-
DOCK_SCORE_KCAL-5.237988-
DOCK_SCORE_KCAL-8.063990-
DOCK_SCORE_NORM-0.664557-
DOCK_SCORE_NORM-1.023100-
DOCK_SCORE_NORM-0.830833-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000316-
DOCK_SCORE_RESTR_NORM0.000010-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H25N5O4-
DOCK_SOURCE_FORMULAC24H25N5O4-
DOCK_SOURCE_FORMULAC24H25N5O4-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.681800-
DOCK_SOURCE_LOGP1.681800-
DOCK_SOURCE_LOGP1.681800-
DOCK_SOURCE_MW447.495000-
DOCK_SOURCE_MW447.495000-
DOCK_SOURCE_MW447.495000-
DOCK_SOURCE_NAMEZ1980939584-
DOCK_SOURCE_NAMEZ1980939584-
DOCK_SOURCE_NAMEZ1980939584-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA125.550000-
DOCK_SOURCE_TPSA125.550000-
DOCK_SOURCE_TPSA125.550000-
DOCK_STRAIN_DELTA25.875957-
DOCK_STRAIN_DELTA26.229808-
DOCK_STRAIN_DELTA28.932727-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT16-
DOCK_TARGETT03-
DOCK_TARGETT08-
EXACT_MASS447.19065428Da
FORMULAC24H25N5O4-
HBA8-
HBD4-
LOGP1.6817999999999997-
MOL_WEIGHT447.4950000000001g/mol
QED_SCORE0.33724949168655416-
ROTATABLE_BONDS7-
TPSA125.55000000000001A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 0.6731369600666453 -33.7623 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.6402364022963127 -21.9304 10 0.50 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.451656259409626 -27.4175 8 0.67 - 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
536 0.6731369600666453 -1.07668 -33.7623 9 15 12 0.63 0.33 0.40 0.40 - no geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.9 Open pose
T03 — T03 1 poses · report selection_import_t03
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
557 1.6402364022963127 -0.818183 -21.9304 4 14 10 0.50 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 28.9 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
571 3.451656259409626 -0.783335 -27.4175 3 16 8 0.67 - - - - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 26.2 Open pose
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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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