FAIRMol

OHD_MAC_72

ID 1677

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(F)cc4)ncnc23)cc1O

Formula: C19H14FN7O2 | MW: 391.3660000000001

LogP: 3.1597000000000004 | TPSA: 128.44

HBA/HBD: 9/4 | RotB: 5

InChIKey: CVARGYOZTOETNH-ZNLRHDTNSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Phenol ×2 Fluorine Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.953254-
DOCK_BASE_INTER_RANK-0.683789-
DOCK_BASE_INTER_RANK-0.952034-
DOCK_BASE_INTER_RANK-0.814323-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.895315-
DOCK_FINAL_RANK6.206188-
DOCK_FINAL_RANK5.801947-
DOCK_FINAL_RANK6.261927-
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:ALA2121-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2111-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO1641-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679584-
DOCK_MAX_CLASH_OVERLAP0.677555-
DOCK_MAX_CLASH_OVERLAP0.679523-
DOCK_MAX_CLASH_OVERLAP0.679622-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.524408-
DOCK_PRE_RANK5.651084-
DOCK_PRE_RANK5.095896-
DOCK_PRE_RANK5.275310-
DOCK_PRIMARY_POSE_ID14028-
DOCK_PRIMARY_POSE_ID33983-
DOCK_PRIMARY_POSE_ID45608-
DOCK_PRIMARY_POSE_ID51499-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY66;B:GLY85;B:LEU73;B:MET70;B:PHE83;B:SER76;B:TRP81;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE367;C:PRO164;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
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-25.509000-
DOCK_SCORE-20.200000-
DOCK_SCORE-22.618100-
DOCK_SCORE-15.248000-
DOCK_SCORE_INTER-27.644400-
DOCK_SCORE_INTER-19.829900-
DOCK_SCORE_INTER-27.609000-
DOCK_SCORE_INTER-23.615400-
DOCK_SCORE_INTER_KCAL-6.602754-
DOCK_SCORE_INTER_KCAL-4.736292-
DOCK_SCORE_INTER_KCAL-6.594299-
DOCK_SCORE_INTER_KCAL-5.640444-
DOCK_SCORE_INTER_NORM-0.953254-
DOCK_SCORE_INTER_NORM-0.683789-
DOCK_SCORE_INTER_NORM-0.952034-
DOCK_SCORE_INTER_NORM-0.814323-
DOCK_SCORE_INTRA2.135340-
DOCK_SCORE_INTRA-0.370075-
DOCK_SCORE_INTRA4.990610-
DOCK_SCORE_INTRA8.367380-
DOCK_SCORE_INTRA_KCAL0.510017-
DOCK_SCORE_INTRA_KCAL-0.088391-
DOCK_SCORE_INTRA_KCAL1.191987-
DOCK_SCORE_INTRA_KCAL1.998515-
DOCK_SCORE_INTRA_NORM0.073633-
DOCK_SCORE_INTRA_NORM-0.012761-
DOCK_SCORE_INTRA_NORM0.172090-
DOCK_SCORE_INTRA_NORM0.288530-
DOCK_SCORE_KCAL-6.092723-
DOCK_SCORE_KCAL-4.824689-
DOCK_SCORE_KCAL-5.402243-
DOCK_SCORE_KCAL-3.641924-
DOCK_SCORE_NORM-0.879621-
DOCK_SCORE_NORM-0.696550-
DOCK_SCORE_NORM-0.779933-
DOCK_SCORE_NORM-0.525793-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000304-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000010-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC19H14FN7O2-
DOCK_SOURCE_FORMULAC19H14FN7O2-
DOCK_SOURCE_FORMULAC19H14FN7O2-
DOCK_SOURCE_FORMULAC19H14FN7O2-
DOCK_SOURCE_HBA9.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.159700-
DOCK_SOURCE_LOGP3.159700-
DOCK_SOURCE_LOGP3.159700-
DOCK_SOURCE_LOGP3.159700-
DOCK_SOURCE_MW391.366000-
DOCK_SOURCE_MW391.366000-
DOCK_SOURCE_MW391.366000-
DOCK_SOURCE_MW391.366000-
DOCK_SOURCE_NAMEOHD_MAC_72-
DOCK_SOURCE_NAMEOHD_MAC_72-
DOCK_SOURCE_NAMEOHD_MAC_72-
DOCK_SOURCE_NAMEOHD_MAC_72-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_STRAIN_DELTA18.181779-
DOCK_STRAIN_DELTA21.251729-
DOCK_STRAIN_DELTA23.767515-
DOCK_STRAIN_DELTA28.443614-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS391.119300908Da
FORMULAC19H14FN7O2-
HBA9-
HBD4-
LOGP3.1597000000000004-
MOL_WEIGHT391.3660000000001g/mol
QED_SCORE0.23198560918604968-
ROTATABLE_BONDS5-
TPSA128.44A^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
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 4.895314637753896 -25.509 10 0.53 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 6
native pose available
 5.8019469147812135 -22.6181 7 0.26 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 6.206187989355319 -20.2 7 0.54 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 6.26192663058529 -15.248 13 0.93 - Best 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
1175 4.895314637753896 -0.953254 -25.509 8 15 10 0.53 0.50 0.40 0.40 - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 18.2 Open pose
1178 4.911793331561885 -0.969852 -26.2637 4 14 11 0.58 0.33 0.20 0.20 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 28.3 Open pose
1173 5.982438471299099 -1.1365 -32.2539 5 15 11 0.58 0.33 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.8 Open pose
1177 8.096386603343467 -0.980929 -22.2246 6 14 10 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.0 Open pose
1174 8.333397919111482 -1.05112 -21.8154 9 17 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.7 Open pose
1176 9.19854934646507 -1.01549 -23.5272 9 16 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 29.1 Open pose
T19 — T19 6 poses · report dockmulti_91311c650f2e_T19
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
875 5.8019469147812135 -0.952034 -22.6181 7 19 7 0.26 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 23.8 Open pose
871 7.295707917320146 -1.05503 -23.7801 9 23 8 0.30 0.08 0.40 0.25 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 42.5 Open pose
876 9.291061629615944 -0.992956 -26.9292 5 19 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 31.7 Open pose
872 9.6631280327509 -1.11678 -29.9725 9 21 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 13.5 Open pose
874 9.824974884447565 -0.842197 -21.7597 5 21 9 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 17.3 Open pose
873 15.955179947313706 -0.919255 -17.4661 9 18 7 0.26 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 32.3 Open pose
T15 — T15 6 poses · report dockmulti_91311c650f2e_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
3141 6.206187989355319 -0.683789 -20.2 4 15 7 0.54 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 21.3 Open pose
3143 7.666307777407792 -0.682081 -19.5276 7 18 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.6 Open pose
3142 7.788713318867874 -0.654736 -12.1075 4 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.0 Open pose
3138 8.419203456347173 -0.805846 -18.1081 3 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 35.4 Open pose
3140 10.370645383693853 -0.683105 -13.6563 5 16 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 20.4 Open pose
3139 10.714366377340529 -0.726463 -14.7476 10 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 28.5 Open pose
T21 — T21 6 poses · report dockmulti_91311c650f2e_T21
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
1643 6.26192663058529 -0.814323 -15.248 10 15 13 0.93 0.58 0.67 0.62 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 28.4 Open pose
1644 5.8219805951920165 -0.777984 -16.8789 12 15 12 0.86 0.25 0.22 0.25 - yes excluded; hard geometry fail; 1 severe clash; 5 protein contact clashes; high strain Δ 27.0 Open pose
1646 7.46543514631652 -0.870114 -18.0165 11 15 13 0.93 0.58 0.67 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1647 7.468199555098168 -1.00384 -22.8012 12 14 13 0.93 0.58 0.67 0.75 - yes excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes; high strain Δ 41.1 Open pose
1642 8.846642392113733 -0.893004 -20.3623 11 15 13 0.93 0.58 0.67 0.88 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.8 Open pose
1645 11.893716106510757 -0.927944 -19.8428 12 14 12 0.86 0.67 0.67 0.62 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 45.2 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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