FAIRMol

OHD_MAC_50

ID 963

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: COc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(OCCCO)cc4)ncnc23)cc1OC

Formula: C24H25N7O4 | MW: 475.50900000000024

LogP: 3.387800000000002 | TPSA: 135.90000000000003

HBA/HBD: 11/3 | RotB: 11

InChIKey: FFOPKHJZVHXLCL-VFLNYLIXSA-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

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Aryl ether ×3 Imine Ether ×3

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.781358-
DOCK_BASE_INTER_RANK-0.839079-
DOCK_BASE_INTER_RANK-0.706044-
DOCK_BASE_INTER_RANK-0.689859-
DOCK_BASE_INTER_RANK-0.609265-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.757578-
DOCK_FINAL_RANK2.144308-
DOCK_FINAL_RANK3.736875-
DOCK_FINAL_RANK3.208459-
DOCK_FINAL_RANK1.707512-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676611-
DOCK_MAX_CLASH_OVERLAP0.676687-
DOCK_MAX_CLASH_OVERLAP0.676699-
DOCK_MAX_CLASH_OVERLAP0.676651-
DOCK_MAX_CLASH_OVERLAP0.676624-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.680123-
DOCK_PRE_RANK2.058470-
DOCK_PRE_RANK3.628918-
DOCK_PRE_RANK3.119971-
DOCK_PRE_RANK1.597991-
DOCK_PRIMARY_POSE_ID1108-
DOCK_PRIMARY_POSE_ID1754-
DOCK_PRIMARY_POSE_ID9961-
DOCK_PRIMARY_POSE_ID10615-
DOCK_PRIMARY_POSE_ID11902-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR180;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TRP81;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:CYS57;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-24.051300-
DOCK_SCORE-27.283700-
DOCK_SCORE-24.138300-
DOCK_SCORE-19.377000-
DOCK_SCORE-19.082400-
DOCK_SCORE_INTER-27.347500-
DOCK_SCORE_INTER-29.367800-
DOCK_SCORE_INTER-24.711500-
DOCK_SCORE_INTER-24.145100-
DOCK_SCORE_INTER-21.324300-
DOCK_SCORE_INTER_KCAL-6.531841-
DOCK_SCORE_INTER_KCAL-7.014382-
DOCK_SCORE_INTER_KCAL-5.902243-
DOCK_SCORE_INTER_KCAL-5.766961-
DOCK_SCORE_INTER_KCAL-5.093224-
DOCK_SCORE_INTER_NORM-0.781358-
DOCK_SCORE_INTER_NORM-0.839079-
DOCK_SCORE_INTER_NORM-0.706044-
DOCK_SCORE_INTER_NORM-0.689859-
DOCK_SCORE_INTER_NORM-0.609265-
DOCK_SCORE_INTRA3.296200-
DOCK_SCORE_INTRA2.084080-
DOCK_SCORE_INTRA0.573277-
DOCK_SCORE_INTRA4.768120-
DOCK_SCORE_INTRA2.241850-
DOCK_SCORE_INTRA_KCAL0.787284-
DOCK_SCORE_INTRA_KCAL0.497774-
DOCK_SCORE_INTRA_KCAL0.136925-
DOCK_SCORE_INTRA_KCAL1.138846-
DOCK_SCORE_INTRA_KCAL0.535457-
DOCK_SCORE_INTRA_NORM0.094177-
DOCK_SCORE_INTRA_NORM0.059545-
DOCK_SCORE_INTRA_NORM0.016379-
DOCK_SCORE_INTRA_NORM0.136232-
DOCK_SCORE_INTRA_NORM0.064053-
DOCK_SCORE_KCAL-5.744557-
DOCK_SCORE_KCAL-6.516603-
DOCK_SCORE_KCAL-5.765336-
DOCK_SCORE_KCAL-4.628119-
DOCK_SCORE_KCAL-4.557755-
DOCK_SCORE_NORM-0.687181-
DOCK_SCORE_NORM-0.779534-
DOCK_SCORE_NORM-0.689665-
DOCK_SCORE_NORM-0.553627-
DOCK_SCORE_NORM-0.545212-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H25N7O4-
DOCK_SOURCE_FORMULAC24H25N7O4-
DOCK_SOURCE_FORMULAC24H25N7O4-
DOCK_SOURCE_FORMULAC24H25N7O4-
DOCK_SOURCE_FORMULAC24H25N7O4-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.387800-
DOCK_SOURCE_LOGP3.387800-
DOCK_SOURCE_LOGP3.387800-
DOCK_SOURCE_LOGP3.387800-
DOCK_SOURCE_LOGP3.387800-
DOCK_SOURCE_MW475.509000-
DOCK_SOURCE_MW475.509000-
DOCK_SOURCE_MW475.509000-
DOCK_SOURCE_MW475.509000-
DOCK_SOURCE_MW475.509000-
DOCK_SOURCE_NAMEOHD_MAC_50-
DOCK_SOURCE_NAMEOHD_MAC_50-
DOCK_SOURCE_NAMEOHD_MAC_50-
DOCK_SOURCE_NAMEOHD_MAC_50-
DOCK_SOURCE_NAMEOHD_MAC_50-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA135.900000-
DOCK_SOURCE_TPSA135.900000-
DOCK_SOURCE_TPSA135.900000-
DOCK_SOURCE_TPSA135.900000-
DOCK_SOURCE_TPSA135.900000-
DOCK_STRAIN_DELTA46.928815-
DOCK_STRAIN_DELTA50.301890-
DOCK_STRAIN_DELTA58.810102-
DOCK_STRAIN_DELTA51.348131-
DOCK_STRAIN_DELTA59.395963-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS475.19680228000004Da
FORMULAC24H25N7O4-
HBA11-
HBD3-
LOGP3.387800000000002-
MOL_WEIGHT475.50900000000024g/mol
QED_SCORE0.16818337703060846-
ROTATABLE_BONDS11-
TPSA135.90000000000003A^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
T18 T18 selection_import_t18 1
native pose available
 1.707511847695487 -19.0824 12 0.92 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.1443077612880965 -27.2837 16 0.80 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.7575778759670455 -24.0513 18 0.86 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.208459340574507 -19.377 10 0.83 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.7368753618242496 -24.1383 12 0.92 - Best pose
T18 — T18 1 poses · report selection_import_t18
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
381 1.707511847695487 -0.609265 -19.0824 5 18 12 0.92 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 59.4 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
399 2.1443077612880965 -0.839079 -27.2837 5 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 50.3 Open pose
T02 — T02 1 poses · report selection_import_t02
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
430 2.7575778759670455 -0.781358 -24.0513 4 24 18 0.86 0.20 0.20 0.20 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 46.9 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
450 3.208459340574507 -0.689859 -19.377 6 16 10 0.83 - - - - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 51.3 Open pose
T15 — T15 1 poses · report selection_import_t15
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
475 3.7368753618242496 -0.706044 -24.1383 4 17 12 0.92 - - - - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 58.8 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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