FAIRMol

OHD_MAC_60

ID 994

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)cc1O

Formula: C20H14F3N7O3 | MW: 457.3720000000001

LogP: 3.9192000000000013 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 6

InChIKey: IDFYPHBKCOKGPY-YLKCYHHESA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Trifluoromethyl Fluorine ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.625265-
DOCK_BASE_INTER_RANK-0.954204-
DOCK_BASE_INTER_RANK-0.729731-
DOCK_BASE_INTER_RANK-0.589000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.538112-
DOCK_FINAL_RANK6.558394-
DOCK_FINAL_RANK6.470103-
DOCK_FINAL_RANK6.218607-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679467-
DOCK_MAX_CLASH_OVERLAP0.676801-
DOCK_MAX_CLASH_OVERLAP0.676674-
DOCK_MAX_CLASH_OVERLAP0.677038-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.624998-
DOCK_PRE_RANK5.545236-
DOCK_PRE_RANK5.578966-
DOCK_PRE_RANK4.361240-
DOCK_PRIMARY_POSE_ID7484-
DOCK_PRIMARY_POSE_ID14007-
DOCK_PRIMARY_POSE_ID24245-
DOCK_PRIMARY_POSE_ID43788-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;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_SCORE-15.952700-
DOCK_SCORE-27.780000-
DOCK_SCORE-21.012600-
DOCK_SCORE-15.932700-
DOCK_SCORE_INTER-20.633700-
DOCK_SCORE_INTER-31.488700-
DOCK_SCORE_INTER-24.081100-
DOCK_SCORE_INTER-19.437000-
DOCK_SCORE_INTER_KCAL-4.928277-
DOCK_SCORE_INTER_KCAL-7.520950-
DOCK_SCORE_INTER_KCAL-5.751674-
DOCK_SCORE_INTER_KCAL-4.642450-
DOCK_SCORE_INTER_NORM-0.625265-
DOCK_SCORE_INTER_NORM-0.954204-
DOCK_SCORE_INTER_NORM-0.729731-
DOCK_SCORE_INTER_NORM-0.589000-
DOCK_SCORE_INTRA4.681000-
DOCK_SCORE_INTRA3.708760-
DOCK_SCORE_INTRA3.068500-
DOCK_SCORE_INTRA3.504270-
DOCK_SCORE_INTRA_KCAL1.118038-
DOCK_SCORE_INTRA_KCAL0.885822-
DOCK_SCORE_INTRA_KCAL0.732899-
DOCK_SCORE_INTRA_KCAL0.836981-
DOCK_SCORE_INTRA_NORM0.141849-
DOCK_SCORE_INTRA_NORM0.112387-
DOCK_SCORE_INTRA_NORM0.092985-
DOCK_SCORE_INTRA_NORM0.106190-
DOCK_SCORE_KCAL-3.810239-
DOCK_SCORE_KCAL-6.635142-
DOCK_SCORE_KCAL-5.018775-
DOCK_SCORE_KCAL-3.805462-
DOCK_SCORE_NORM-0.483416-
DOCK_SCORE_NORM-0.841817-
DOCK_SCORE_NORM-0.636747-
DOCK_SCORE_NORM-0.482811-
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_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_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_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD4.000000-
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_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_STRAIN_DELTA27.218571-
DOCK_STRAIN_DELTA28.885953-
DOCK_STRAIN_DELTA26.852282-
DOCK_STRAIN_DELTA42.956118-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT18-
EXACT_MASS457.111021968Da
FORMULAC20H14F3N7O3-
HBA10-
HBD4-
LOGP3.9192000000000013-
MOL_WEIGHT457.3720000000001g/mol
QED_SCORE0.1927946135361883-
ROTATABLE_BONDS6-
TPSA137.67000000000002A^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
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 5.53811197605785 -15.9527 12 0.63 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 6.218606625679716 -15.9327 11 0.85 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 6
native pose available
 6.470102764328849 -21.0126 15 0.94 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 6.558393565003106 -27.78 13 0.68 - Best pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
897 5.53811197605785 -0.625265 -15.9527 4 12 12 0.63 0.33 0.40 0.40 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 27.2 Open pose
901 9.52985094404211 -0.602101 -15.3011 9 11 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 39.6 Open pose
899 10.416633230013058 -0.558836 -18.0835 7 15 15 0.79 0.50 0.40 0.80 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 27.8 Open pose
900 11.404806029538733 -0.651046 -17.2327 6 11 11 0.58 0.33 0.20 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 30.1 Open pose
898 12.179781502714734 -0.557501 -11.6164 8 14 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 28.4 Open pose
896 12.773703348126334 -0.682652 -16.3925 8 14 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 30.4 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_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
1701 6.218606625679716 -0.589 -15.9327 5 16 11 0.85 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 43.0 Open pose
1702 7.206234642980627 -0.569592 -10.953 6 13 10 0.77 - - - - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 32.7 Open pose
1705 7.405579087531156 -0.590684 -10.5833 6 14 10 0.77 - - - - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes; high strain Δ 38.0 Open pose
1706 8.80232087381207 -0.617411 -17.6499 5 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 36.9 Open pose
1704 11.068475813422337 -0.619822 -10.8087 5 16 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 48.2 Open pose
1703 11.964540230823818 -0.522026 -9.00449 5 15 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 29.9 Open pose
T12 — T12 6 poses · report dockmulti_91311c650f2e_T12
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
1302 6.470102764328849 -0.729731 -21.0126 6 16 15 0.94 0.25 0.30 0.40 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 26.9 Open pose
1300 7.659985865325133 -0.783145 -26.223 11 17 13 0.81 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
1297 8.941772138479958 -0.881279 -26.9132 8 16 12 0.75 0.17 0.20 0.30 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 33.8 Open pose
1299 10.423180365678041 -0.725287 -13.9931 12 17 16 1.00 0.50 0.50 0.60 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 44.1 Open pose
1301 10.637110262895824 -0.891439 -22.0875 9 16 15 0.94 0.25 0.30 0.50 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 31.4 Open pose
1298 11.280915198790206 -0.753502 -15.0852 8 16 14 0.88 0.25 0.30 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 37.6 Open pose
T08 — T08 6 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
1154 6.558393565003106 -0.954204 -27.78 7 19 13 0.68 0.17 0.40 0.40 - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 28.9 Open pose
1156 7.85978010280971 -0.915875 -27.2689 5 20 12 0.63 0.33 0.20 0.20 - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 38.0 Open pose
1151 8.945918274633572 -0.972896 -25.7285 8 16 13 0.68 0.33 0.40 0.60 - no geometry warning; 22 clashes; 12 protein contact clashes; high strain Δ 42.9 Open pose
1153 8.210054665774791 -0.87117 -26.2586 8 19 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.7 Open pose
1152 8.582389869685048 -0.904738 -25.3038 12 18 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.5 Open pose
1155 9.12540327366498 -0.844638 -21.035 4 18 12 0.63 0.33 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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