FAIRMol

OHD_MAC_21

ID 2384

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

SMILES: OCCCOc1cccc(Nc2ncnc3c(N/N=C/c4ccc(O)cc4)ncnc23)c1

Formula: C22H21N7O3 | MW: 431.45600000000013

LogP: 3.076200000000001 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 9

InChIKey: XUXOYNJHPKKNNS-KKMKTNMSSA-N

Recognized patterns

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

Bio motif

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 Alcohol Phenol 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-0.824695-
DOCK_BASE_INTER_RANK-0.789359-
DOCK_BASE_INTER_RANK-0.803382-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK7.563351-
DOCK_FINAL_RANK6.110928-
DOCK_FINAL_RANK5.979286-
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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TYR3891-
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:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677521-
DOCK_MAX_CLASH_OVERLAP0.712325-
DOCK_MAX_CLASH_OVERLAP0.676805-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK5.747367-
DOCK_PRE_RANK4.916214-
DOCK_PRE_RANK4.663023-
DOCK_PRIMARY_POSE_ID26553-
DOCK_PRIMARY_POSE_ID29388-
DOCK_PRIMARY_POSE_ID51378-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO113;A:PRO275;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-20.065200-
DOCK_SCORE-15.757100-
DOCK_SCORE-20.576700-
DOCK_SCORE_INTER-26.390200-
DOCK_SCORE_INTER-25.259500-
DOCK_SCORE_INTER-25.708200-
DOCK_SCORE_INTER_KCAL-6.303194-
DOCK_SCORE_INTER_KCAL-6.033131-
DOCK_SCORE_INTER_KCAL-6.140301-
DOCK_SCORE_INTER_NORM-0.824695-
DOCK_SCORE_INTER_NORM-0.789359-
DOCK_SCORE_INTER_NORM-0.803382-
DOCK_SCORE_INTRA6.325060-
DOCK_SCORE_INTRA9.502370-
DOCK_SCORE_INTRA5.131060-
DOCK_SCORE_INTRA_KCAL1.510715-
DOCK_SCORE_INTRA_KCAL2.269603-
DOCK_SCORE_INTRA_KCAL1.225533-
DOCK_SCORE_INTRA_NORM0.197658-
DOCK_SCORE_INTRA_NORM0.296949-
DOCK_SCORE_INTRA_NORM0.160346-
DOCK_SCORE_KCAL-4.792493-
DOCK_SCORE_KCAL-3.763520-
DOCK_SCORE_KCAL-4.914662-
DOCK_SCORE_NORM-0.627037-
DOCK_SCORE_NORM-0.492409-
DOCK_SCORE_NORM-0.643021-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000517-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000016-
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_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O3-
DOCK_SOURCE_FORMULAC22H21N7O3-
DOCK_SOURCE_FORMULAC22H21N7O3-
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_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.076200-
DOCK_SOURCE_LOGP3.076200-
DOCK_SOURCE_LOGP3.076200-
DOCK_SOURCE_MW431.456000-
DOCK_SOURCE_MW431.456000-
DOCK_SOURCE_MW431.456000-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
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_STRAIN_DELTA42.266402-
DOCK_STRAIN_DELTA31.911905-
DOCK_STRAIN_DELTA33.937728-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT21-
EXACT_MASS431.17058753200007Da
FORMULAC22H21N7O3-
HBA10-
HBD4-
LOGP3.076200000000001-
MOL_WEIGHT431.45600000000013g/mol
QED_SCORE0.17886947729236108-
ROTATABLE_BONDS9-
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
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 5.979286490034857 -20.5767 13 0.93 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 6.110928372048922 -15.7571 11 0.73 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 7.563351262732683 -20.0652 15 0.79 - Best 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
1522 5.979286490034857 -0.803382 -20.5767 14 16 13 0.93 0.58 0.56 0.75 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 33.9 Open pose
1523 7.814935526127462 -0.654441 -11.9468 15 17 12 0.86 0.67 0.67 0.75 - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 27.5 Open pose
1526 8.415128793505431 -0.653355 -17.7415 7 16 10 0.71 0.33 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.8 Open pose
1524 8.967006374468832 -0.743378 -19.1111 9 17 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 49.2 Open pose
1521 10.031798255338344 -0.792924 -20.5998 10 17 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.2 Open pose
1525 10.850172056966136 -0.818089 -19.7883 13 18 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 66.1 Open pose
T14 — T14 4 poses · report dockmulti_91311c650f2e_T14
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
1367 6.110928372048922 -0.789359 -15.7571 9 16 11 0.73 0.33 0.60 0.60 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 31.9 Open pose
1370 6.1359858279179464 -0.467171 -11.9998 5 12 8 0.53 0.17 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 35.9 Open pose
1368 6.8158008876030225 -0.566353 -13.8743 7 12 7 0.47 0.17 0.20 0.40 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 38.1 Open pose
1369 6.689158386374161 -0.441703 -9.63802 4 12 10 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.8 Open pose
T13 — T13 6 poses · report dockmulti_91311c650f2e_T13
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
1104 7.563351262732683 -0.824695 -20.0652 11 20 15 0.79 0.56 0.57 0.57 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 42.3 Open pose
1102 9.07833643144772 -0.879574 -24.4531 11 20 15 0.79 0.33 0.43 0.43 - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 50.9 Open pose
1103 11.127773047791749 -0.83567 -14.4633 14 20 15 0.79 0.33 0.43 0.43 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 55.0 Open pose
1100 13.2276461506418 -0.840296 -23.6423 14 23 16 0.84 0.56 0.71 0.71 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 42.3 Open pose
1099 13.439561087114352 -0.737757 -19.4132 12 19 14 0.74 0.67 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 42.1 Open pose
1101 14.376475742486399 -0.754525 -8.45285 13 23 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 38.6 Open pose

Heterocycles & Functional Groups

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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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