FAIRMol

Z56765335

ID 3343

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1cc(/C=N/Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O

Formula: C20H18N6O2 | MW: 374.40400000000005

LogP: 3.284120000000002 | TPSA: 97.45

HBA/HBD: 7/2 | RotB: 5

InChIKey: QVZJKGXVIWDRGT-SRZZPIQSSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.459312-
DOCK_BASE_INTER_RANK-0.777173-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.957319-
DOCK_FINAL_RANK4.288413-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.711828-
DOCK_MAX_CLASH_OVERLAP0.711821-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.441828-
DOCK_PRE_RANK3.707096-
DOCK_PRIMARY_POSE_ID49118-
DOCK_PRIMARY_POSE_ID52002-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCORE-12.487300-
DOCK_SCORE-14.963500-
DOCK_SCORE_INTER-12.860700-
DOCK_SCORE_INTER-21.760800-
DOCK_SCORE_INTER_KCAL-3.071727-
DOCK_SCORE_INTER_KCAL-5.197480-
DOCK_SCORE_INTER_NORM-0.459312-
DOCK_SCORE_INTER_NORM-0.777173-
DOCK_SCORE_INTRA0.373463-
DOCK_SCORE_INTRA6.797370-
DOCK_SCORE_INTRA_KCAL0.089200-
DOCK_SCORE_INTRA_KCAL1.623525-
DOCK_SCORE_INTRA_NORM0.013338-
DOCK_SCORE_INTRA_NORM0.242763-
DOCK_SCORE_KCAL-2.982542-
DOCK_SCORE_KCAL-3.573972-
DOCK_SCORE_NORM-0.445974-
DOCK_SCORE_NORM-0.534410-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_STRAIN_DELTA20.591530-
DOCK_STRAIN_DELTA21.688617-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS374.1491238159999Da
FORMULAC20H18N6O2-
HBA7-
HBD2-
LOGP3.284120000000002-
MOL_WEIGHT374.40400000000005g/mol
QED_SCORE0.4109327471521128-
ROTATABLE_BONDS5-
TPSA97.45A^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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 3.9573194881075895 -12.4873 7 0.88 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 4.288413102834699 -14.9635 13 0.93 - Best pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
2153 3.9573194881075895 -0.459312 -12.4873 1 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 20.6 Open pose
2148 4.530930309677158 -0.633857 -18.9682 4 8 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 14.4 Open pose
2152 4.72459305938315 -0.615714 -15.2932 5 7 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 39.4 Open pose
2154 5.343027015394497 -0.49372 -13.3048 7 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 21.6 Open pose
2151 5.61413112378168 -0.484568 -15.3547 3 12 5 0.62 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 29.8 Open pose
2147 6.770997547779255 -0.574432 -12.2078 7 10 8 1.00 1.00 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.0 Open pose
2149 7.29115992871957 -0.503179 -12.6499 4 8 5 0.62 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 27.3 Open pose
2150 9.423732745476444 -0.586566 -14.6699 3 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 23.8 Open pose
T21 — T21 8 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
2146 4.288413102834699 -0.777173 -14.9635 10 16 13 0.93 0.58 0.67 0.62 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 21.7 Open pose
2151 5.781996045638607 -0.784862 -21.9751 10 14 12 0.86 0.25 0.22 0.38 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 22.6 Open pose
2148 6.338582545499428 -0.734945 -22.297 13 13 10 0.71 0.67 0.56 0.50 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 38.4 Open pose
2150 8.102476352678671 -0.684997 -18.7157 7 11 9 0.64 0.42 0.33 0.38 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 23.1 Open pose
2145 8.214549850797235 -0.906526 -26.3685 9 15 13 0.93 0.33 0.33 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 22.3 Open pose
2149 8.380932202797155 -0.728416 -23.0372 8 13 11 0.79 0.33 0.33 0.38 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
2147 8.864539295819426 -0.914601 -22.4375 9 15 13 0.93 0.33 0.33 0.50 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 24.3 Open pose
2144 12.617765346755286 -0.811179 -16.4537 13 18 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 39.0 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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